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 nid00064 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.078176 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_D301L_2 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 74.5348 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 0.000114996 0.000299304 -8.80201e-05 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 1395851838 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: 1.04707 Info: TIME FOR READING PDB FILE: 0.108654 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71220 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 1.01102 g/cm^3 Info: ATOM DENSITY = 0.104178 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.39914 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000424862 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.206217 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.00130916 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000222921 s, 3322.04 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0180128 -0.0420493 -0.0117123 Info: LARGEST PATCH (31) HAS 428 ATOMS Info: Startup phase 4 took 0.0245991 s, 3327.14 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 0.0071249 s, 3327.14 MB of memory in use Info: Startup phase 6 took 0.0059011 s, 3327.14 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0114219 s, 3327.14 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 0.00851893 s, 3327.14 MB of memory in use Info: Startup phase 9 took 0.000255108 s, 3327.14 MB of memory in use Info: Startup phase 10 took 7.48634e-05 s, 3327.14 MB of memory in use Info: Finished startup at 1.66521 s, 3327.14 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -158.178 19.7743 315.11 19.7743 577.63 -98.7696 315.11 -98.7696 -832.364 GPRESSURE: 0 -28.5198 -94.3489 270.315 -15.5026 429.006 -149.521 446.274 40.525 -760.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1860.2460 10198.4574 6886.8760 90.5405 -67891.4743 -719.8222 0.0000 0.0000 21889.9837 -27685.1928 309.3384 -49575.1766 -27512.4138 309.3384 -137.6374 -119.9913 310105.1143 -137.6374 -119.9913 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.78569 LDB: ============== END OF LOAD BALANCING =============== 1.78609 LDB: =============== DONE WITH MIGRATION ================ 1.78771 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.19849 LDB: Largest compute 344 load 0.092161 is 39.4% of average load 0.234161 LDB: Average compute 0.009726 is 4.2% of average load 0.234161 LDB: Partitioning computes with target load 0.023416 LDB: Partitioning compute 159 with load 0.042862 by 2 LDB: Partitioning compute 1818 with load 0.072010 by 4 LDB: Partitioning compute 1822 with load 0.023756 by 2 LDB: Partitioning compute 1832 with load 0.024390 by 2 LDB: Partitioning compute 91 with load 0.058525 by 3 LDB: Partitioning compute 322 with load 0.087372 by 4 LDB: Partitioning compute 326 with load 0.024380 by 2 LDB: Partitioning compute 336 with load 0.033955 by 2 LDB: Partitioning compute 116 with load 0.048880 by 3 LDB: Partitioning compute 872 with load 0.077430 by 4 LDB: Partitioning compute 886 with load 0.030436 by 2 LDB: Partitioning compute 107 with load 0.056670 by 3 LDB: Partitioning compute 674 with load 0.086792 by 4 LDB: Partitioning compute 688 with load 0.026242 by 2 LDB: Partitioning compute 128 with load 0.050347 by 3 LDB: Partitioning compute 1136 with load 0.070558 by 4 LDB: Partitioning compute 1150 with load 0.029543 by 2 LDB: Partitioning compute 102 with load 0.056923 by 3 LDB: Partitioning compute 564 with load 0.084936 by 4 LDB: Partitioning compute 568 with load 0.023568 by 2 LDB: Partitioning compute 578 with load 0.033503 by 2 LDB: Partitioning compute 148 with load 0.053938 by 3 LDB: Partitioning compute 1576 with load 0.074961 by 4 LDB: Partitioning compute 1580 with load 0.025688 by 2 LDB: Partitioning compute 1590 with load 0.025242 by 2 LDB: Partitioning compute 112 with load 0.047856 by 3 LDB: Partitioning compute 784 with load 0.071858 by 4 LDB: Partitioning compute 165 with load 0.052651 by 3 LDB: Partitioning compute 1950 with load 0.079315 by 4 LDB: Partitioning compute 1964 with load 0.028099 by 2 LDB: Partitioning compute 93 with load 0.059555 by 3 LDB: Partitioning compute 366 with load 0.081004 by 4 LDB: Partitioning compute 380 with load 0.029208 by 2 LDB: Partitioning compute 87 with load 0.051855 by 3 LDB: Partitioning compute 234 with load 0.071968 by 4 LDB: Partitioning compute 248 with load 0.029499 by 2 LDB: Partitioning compute 110 with load 0.042901 by 2 LDB: Partitioning compute 740 with load 0.066327 by 3 LDB: Partitioning compute 754 with load 0.025252 by 2 LDB: Partitioning compute 134 with load 0.048101 by 3 LDB: Partitioning compute 1268 with load 0.066341 by 3 LDB: Partitioning compute 1282 with load 0.028835 by 2 LDB: Partitioning compute 113 with load 0.055512 by 3 LDB: Partitioning compute 806 with load 0.081812 by 4 LDB: Partitioning compute 810 with load 0.027242 by 2 LDB: Partitioning compute 820 with load 0.027377 by 2 LDB: Partitioning compute 131 with load 0.056868 by 3 LDB: Partitioning compute 1202 with load 0.081889 by 4 LDB: Partitioning compute 1206 with load 0.023856 by 2 LDB: Partitioning compute 1216 with load 0.027860 by 2 LDB: Partitioning compute 84 with load 0.057798 by 3 LDB: Partitioning compute 168 with load 0.086515 by 4 LDB: Partitioning compute 172 with load 0.026277 by 2 LDB: Partitioning compute 182 with load 0.035994 by 2 LDB: Partitioning compute 154 with load 0.051310 by 3 LDB: Partitioning compute 1708 with load 0.084845 by 4 LDB: Partitioning compute 1722 with load 0.028450 by 2 LDB: Partitioning compute 136 with load 0.050858 by 3 LDB: Partitioning compute 1312 with load 0.072427 by 4 LDB: Partitioning compute 1326 with load 0.028148 by 2 LDB: Partitioning compute 105 with load 0.054801 by 3 LDB: Partitioning compute 630 with load 0.084837 by 4 LDB: Partitioning compute 634 with load 0.026078 by 2 LDB: Partitioning compute 644 with load 0.028152 by 2 LDB: Partitioning compute 157 with load 0.045994 by 2 LDB: Partitioning compute 1774 with load 0.064253 by 3 LDB: Partitioning compute 1788 with load 0.023669 by 2 LDB: Partitioning compute 141 with load 0.055731 by 3 LDB: Partitioning compute 1422 with load 0.077802 by 4 LDB: Partitioning compute 1426 with load 0.025745 by 2 LDB: Partitioning compute 1436 with load 0.033748 by 2 LDB: Partitioning compute 101 with load 0.051887 by 3 LDB: Partitioning compute 542 with load 0.083421 by 4 LDB: Partitioning compute 556 with load 0.030458 by 2 LDB: Partitioning compute 162 with load 0.047426 by 3 LDB: Partitioning compute 1884 with load 0.068719 by 3 LDB: Partitioning compute 1898 with load 0.026389 by 2 LDB: Partitioning compute 122 with load 0.053039 by 3 LDB: Partitioning compute 1004 with load 0.084147 by 4 LDB: Partitioning compute 1008 with load 0.030761 by 2 LDB: Partitioning compute 1018 with load 0.030906 by 2 LDB: Partitioning compute 92 with load 0.057548 by 3 LDB: Partitioning compute 344 with load 0.092161 by 4 LDB: Partitioning compute 348 with load 0.027300 by 2 LDB: Partitioning compute 358 with load 0.033311 by 2 LDB: Partitioning compute 143 with load 0.054813 by 3 LDB: Partitioning compute 1466 with load 0.071606 by 4 LDB: Partitioning compute 1480 with load 0.030041 by 2 LDB: Partitioning compute 126 with load 0.050904 by 3 LDB: Partitioning compute 1092 with load 0.073466 by 4 LDB: Partitioning compute 1106 with load 0.028331 by 2 LDB: Partitioning compute 164 with load 0.054007 by 3 LDB: Partitioning compute 1928 with load 0.078748 by 4 LDB: Partitioning compute 1932 with load 0.024356 by 2 LDB: Partitioning compute 1942 with load 0.026812 by 2 LDB: Partitioning compute 99 with load 0.052565 by 3 LDB: Partitioning compute 498 with load 0.071647 by 4 LDB: Partitioning compute 512 with load 0.028303 by 2 LDB: Partitioning compute 88 with load 0.054031 by 3 LDB: Partitioning compute 256 with load 0.083232 by 4 LDB: Partitioning compute 260 with load 0.024531 by 2 LDB: Partitioning compute 270 with load 0.033262 by 2 LDB: Partitioning compute 114 with load 0.044397 by 2 LDB: Partitioning compute 828 with load 0.074526 by 4 LDB: Partitioning compute 109 with load 0.047137 by 3 LDB: Partitioning compute 718 with load 0.063352 by 3 LDB: Partitioning compute 732 with load 0.024732 by 2 LDB: Partitioning compute 120 with load 0.054529 by 3 LDB: Partitioning compute 960 with load 0.082951 by 4 LDB: Partitioning compute 964 with load 0.027284 by 2 LDB: Partitioning compute 974 with load 0.030632 by 2 LDB: Partitioning compute 130 with load 0.054288 by 3 LDB: Partitioning compute 1180 with load 0.080108 by 4 LDB: Partitioning compute 1194 with load 0.028544 by 2 LDB: Partitioning compute 98 with load 0.052849 by 3 LDB: Partitioning compute 476 with load 0.076383 by 4 LDB: Partitioning compute 490 with load 0.030649 by 2 LDB: Partitioning compute 151 with load 0.046354 by 2 LDB: Partitioning compute 1642 with load 0.065911 by 3 LDB: Partitioning compute 156 with load 0.048531 by 3 LDB: Partitioning compute 1752 with load 0.070134 by 3 LDB: Partitioning compute 1766 with load 0.024870 by 2 LDB: Partitioning compute 95 with load 0.057877 by 3 LDB: Partitioning compute 410 with load 0.090286 by 4 LDB: Partitioning compute 414 with load 0.025251 by 2 LDB: Partitioning compute 424 with load 0.032364 by 2 LDB: Partitioning compute 103 with load 0.050278 by 3 LDB: Partitioning compute 586 with load 0.068301 by 3 LDB: Partitioning compute 600 with load 0.026557 by 2 LDB: Partitioning compute 137 with load 0.057411 by 3 LDB: Partitioning compute 1334 with load 0.077631 by 4 LDB: Partitioning compute 1338 with load 0.024072 by 2 LDB: Partitioning compute 1348 with load 0.030143 by 2 LDB: Partitioning compute 147 with load 0.055823 by 3 LDB: Partitioning compute 1554 with load 0.083965 by 4 LDB: Partitioning compute 1568 with load 0.026898 by 2 LDB: Partitioning compute 158 with load 0.048501 by 3 LDB: Partitioning compute 1796 with load 0.068249 by 3 LDB: Partitioning compute 1810 with load 0.026401 by 2 LDB: Partitioning compute 150 with load 0.045661 by 2 LDB: Partitioning compute 1620 with load 0.067474 by 3 LDB: Partitioning compute 1634 with load 0.024120 by 2 LDB: Partitioning compute 123 with load 0.050092 by 3 LDB: Partitioning compute 1026 with load 0.067372 by 3 LDB: Partitioning compute 1040 with load 0.024270 by 2 LDB: Partitioning compute 145 with load 0.048914 by 3 LDB: Partitioning compute 1510 with load 0.076528 by 4 LDB: Partitioning compute 1514 with load 0.025245 by 2 LDB: Partitioning compute 1524 with load 0.031415 by 2 LDB: Partitioning compute 144 with load 0.052144 by 3 LDB: Partitioning compute 1488 with load 0.080029 by 4 LDB: Partitioning compute 1492 with load 0.026215 by 2 LDB: Partitioning compute 1502 with load 0.032737 by 2 LDB: Partitioning compute 133 with load 0.051662 by 3 LDB: Partitioning compute 1246 with load 0.080980 by 4 LDB: Partitioning compute 1250 with load 0.024285 by 2 LDB: Partitioning compute 1260 with load 0.030412 by 2 LDB: Partitioning compute 89 with load 0.050723 by 3 LDB: Partitioning compute 278 with load 0.074398 by 4 LDB: Partitioning compute 282 with load 0.023581 by 2 LDB: Partitioning compute 292 with load 0.025684 by 2 LDB: Partitioning compute 155 with load 0.056583 by 3 LDB: Partitioning compute 1730 with load 0.071054 by 4 LDB: Partitioning compute 1744 with load 0.027216 by 2 LDB: Partitioning compute 140 with load 0.044157 by 2 LDB: Partitioning compute 1400 with load 0.068754 by 3 LDB: Partitioning compute 1414 with load 0.026186 by 2 LDB: Partitioning compute 119 with load 0.050612 by 3 LDB: Partitioning compute 938 with load 0.073065 by 4 LDB: Partitioning compute 106 with load 0.051293 by 3 LDB: Partitioning compute 652 with load 0.075306 by 4 LDB: Partitioning compute 666 with load 0.025024 by 2 LDB: Partitioning compute 85 with load 0.052728 by 3 LDB: Partitioning compute 190 with load 0.080638 by 4 LDB: Partitioning compute 194 with load 0.025419 by 2 LDB: Partitioning compute 204 with load 0.033054 by 2 LDB: Partitioning compute 149 with load 0.054325 by 3 LDB: Partitioning compute 1598 with load 0.074032 by 4 LDB: Partitioning compute 1602 with load 0.025224 by 2 LDB: Partitioning compute 1612 with load 0.027892 by 2 LDB: Partitioning compute 96 with load 0.058852 by 3 LDB: Partitioning compute 432 with load 0.089260 by 4 LDB: Partitioning compute 436 with load 0.025394 by 2 LDB: Partitioning compute 446 with load 0.030316 by 2 LDB: Partitioning compute 127 with load 0.049377 by 3 LDB: Partitioning compute 1114 with load 0.070407 by 4 LDB: Partitioning compute 1128 with load 0.029638 by 2 LDB: Partitioning compute 108 with load 0.055567 by 3 LDB: Partitioning compute 696 with load 0.078113 by 4 LDB: Partitioning compute 700 with load 0.028102 by 2 LDB: Partitioning compute 710 with load 0.029077 by 2 LDB: Partitioning compute 129 with load 0.053089 by 3 LDB: Partitioning compute 1158 with load 0.085141 by 4 LDB: Partitioning compute 1162 with load 0.024718 by 2 LDB: Partitioning compute 1172 with load 0.030445 by 2 LDB: Partitioning compute 161 with load 0.050630 by 3 LDB: Partitioning compute 1862 with load 0.079669 by 4 LDB: Partitioning compute 1866 with load 0.024116 by 2 LDB: Partitioning compute 1876 with load 0.027692 by 2 LDB: Partitioning compute 152 with load 0.051293 by 3 LDB: Partitioning compute 1664 with load 0.076985 by 4 LDB: Partitioning compute 1678 with load 0.027210 by 2 LDB: Partitioning compute 142 with load 0.044523 by 2 LDB: Partitioning compute 1444 with load 0.072750 by 4 LDB: Partitioning compute 1458 with load 0.027911 by 2 LDB: Partitioning compute 104 with load 0.048998 by 3 LDB: Partitioning compute 608 with load 0.081570 by 4 LDB: Partitioning compute 622 with load 0.033110 by 2 LDB: Partitioning compute 86 with load 0.052679 by 3 LDB: Partitioning compute 212 with load 0.086245 by 4 LDB: Partitioning compute 216 with load 0.026970 by 2 LDB: Partitioning compute 226 with load 0.034092 by 2 LDB: Partitioning compute 135 with load 0.043197 by 2 LDB: Partitioning compute 1290 with load 0.068211 by 3 LDB: Partitioning compute 1304 with load 0.028751 by 2 LDB: Partitioning compute 166 with load 0.053235 by 3 LDB: Partitioning compute 1972 with load 0.074080 by 4 LDB: Partitioning compute 1986 with load 0.025401 by 2 LDB: Partitioning compute 121 with load 0.052564 by 3 LDB: Partitioning compute 982 with load 0.081112 by 4 LDB: Partitioning compute 986 with load 0.023603 by 2 LDB: Partitioning compute 115 with load 0.059039 by 3 LDB: Partitioning compute 850 with load 0.074034 by 4 LDB: Partitioning compute 864 with load 0.028962 by 2 LDB: Partitioning compute 163 with load 0.048326 by 3 LDB: Partitioning compute 1906 with load 0.069023 by 3 LDB: Partitioning compute 94 with load 0.045999 by 2 LDB: Partitioning compute 388 with load 0.072674 by 4 LDB: Partitioning compute 402 with load 0.026669 by 2 LDB: Partitioning compute 100 with load 0.050153 by 3 LDB: Partitioning compute 520 with load 0.076968 by 4 LDB: Partitioning compute 534 with load 0.034376 by 2 LDB: Partitioning compute 139 with load 0.057589 by 3 LDB: Partitioning compute 1378 with load 0.075609 by 4 LDB: Partitioning compute 1392 with load 0.031114 by 2 LDB: Partitioning compute 117 with load 0.044000 by 2 LDB: Partitioning compute 894 with load 0.063704 by 3 LDB: Partitioning compute 111 with load 0.052626 by 3 LDB: Partitioning compute 762 with load 0.077747 by 4 LDB: Partitioning compute 776 with load 0.030374 by 2 LDB: Partitioning compute 124 with load 0.049198 by 3 LDB: Partitioning compute 1048 with load 0.079049 by 4 LDB: Partitioning compute 1062 with load 0.027361 by 2 LDB: Partitioning compute 90 with load 0.050529 by 3 LDB: Partitioning compute 300 with load 0.074148 by 4 LDB: Partitioning compute 314 with load 0.028576 by 2 LDB: Partitioning compute 125 with load 0.051019 by 3 LDB: Partitioning compute 1070 with load 0.071496 by 4 LDB: Partitioning compute 1084 with load 0.024039 by 2 LDB: Partitioning compute 118 with load 0.052219 by 3 LDB: Partitioning compute 916 with load 0.068976 by 3 LDB: Partitioning compute 930 with load 0.028591 by 2 LDB: Partitioning compute 160 with load 0.056202 by 3 LDB: Partitioning compute 1840 with load 0.076921 by 4 LDB: Partitioning compute 1854 with load 0.028874 by 2 LDB: Partitioning compute 138 with load 0.051875 by 3 LDB: Partitioning compute 1356 with load 0.083107 by 4 LDB: Partitioning compute 1360 with load 0.025327 by 2 LDB: Partitioning compute 1370 with load 0.030095 by 2 LDB: Partitioning compute 167 with load 0.050610 by 3 LDB: Partitioning compute 1994 with load 0.068244 by 3 LDB: Partitioning compute 2008 with load 0.023622 by 2 LDB: Partitioning compute 97 with load 0.050973 by 3 LDB: Partitioning compute 454 with load 0.076242 by 4 LDB: Partitioning compute 468 with load 0.028505 by 2 LDB: Partitioning compute 146 with load 0.048826 by 3 LDB: Partitioning compute 1532 with load 0.067048 by 3 LDB: Partitioning compute 1546 with load 0.030092 by 2 LDB: Partitioning compute 132 with load 0.057675 by 3 LDB: Partitioning compute 1224 with load 0.088804 by 4 LDB: Partitioning compute 1228 with load 0.028846 by 2 LDB: Partitioning compute 1238 with load 0.033820 by 2 LDB: Partitioning compute 153 with load 0.053538 by 3 LDB: Partitioning compute 1686 with load 0.082305 by 4 LDB: Partitioning compute 1690 with load 0.025309 by 2 LDB: Partitioning compute 1700 with load 0.028803 by 2 LDB: Increased migratable compute count from 2352 to 2851 LDB: Largest unpartitionable compute is 0.015586 LDB: ============== END OF LOAD BALANCING =============== 2.2032 LDB: =============== DONE WITH MIGRATION ================ 2.20894 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0128258 s/step 0.0742231 days/ns 3327.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.31147 LDB: ============== END OF LOAD BALANCING =============== 2.31161 LDB: =============== DONE WITH MIGRATION ================ 2.31259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.72332 LDB: Largest compute 876 load 0.024697 is 10.6% of average load 0.233077 LDB: Average compute 0.007981 is 3.4% of average load 0.233077 LDB: TIME 2.72555 LOAD: AVG 0.233077 MAX 0.410106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.14 MB LDB: TIME 2.7349 LOAD: AVG 0.233077 MAX 0.276137 PROXIES: TOTAL 1022 MAXPE 17 MAXPATCH 15 TorusLB MEM: 3327.14 MB LDB: ============== END OF LOAD BALANCING =============== 2.74265 LDB: =============== DONE WITH MIGRATION ================ 2.74795 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.012705 s/step 0.0735243 days/ns 3345.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.11754 LDB: Largest compute 1752 load 0.036325 is 12.2% of average load 0.297798 LDB: Average compute 0.010356 is 3.5% of average load 0.297798 LDB: TIME 3.12063 LOAD: AVG 0.297798 MAX 0.361211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3399.14 MB LDB: TIME 3.12185 LOAD: AVG 0.297798 MAX 0.361211 PROXIES: TOTAL 1022 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3399.14 MB LDB: TIME 3.16035 LOAD: AVG 0.297798 MAX 0.314139 PROXIES: TOTAL 1156 MAXPE 21 MAXPATCH 19 RefineTorusLB MEM: 3399.14 MB LDB: ============== END OF LOAD BALANCING =============== 3.16463 LDB: =============== DONE WITH MIGRATION ================ 3.16817 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00936822 s/step 0.0542143 days/ns 3399.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.55115 LDB: Largest compute 3334 load 0.034914 is 11.6% of average load 0.301414 LDB: Average compute 0.010397 is 3.4% of average load 0.301414 LDB: TIME 3.55346 LOAD: AVG 0.301414 MAX 0.358311 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3399.14 MB LDB: TIME 3.55563 LOAD: AVG 0.301414 MAX 0.358311 PROXIES: TOTAL 1156 MAXPE 21 MAXPATCH 19 RefineTorusLB MEM: 3399.14 MB LDB: TIME 3.57023 LOAD: AVG 0.301414 MAX 0.317893 PROXIES: TOTAL 1149 MAXPE 21 MAXPATCH 19 RefineTorusLB MEM: 3399.14 MB LDB: ============== END OF LOAD BALANCING =============== 3.57313 LDB: =============== DONE WITH MIGRATION ================ 3.57605 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00937966 s/step 0.0542804 days/ns 3399.14 MB memory Info: Benchmark time: 128 CPUs 0.00852337 s/step 0.0493251 days/ns 3399.14 MB memory Info: Benchmark time: 128 CPUs 0.00848583 s/step 0.0491078 days/ns 3399.14 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, 3567.934 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3567.934 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 12.6764 222.375 -218.398 222.375 -125.789 -122.541 -218.398 -122.541 -189.217 GPRESSURE: 500 69.1051 192.897 -211.612 -32.8872 -56.8399 -101.021 -195.626 -205.713 -279.146 PRESSAVG: 500 -11.7344 53.0335 -18.1919 53.0335 -5.40744 -25.7973 -18.1919 -25.7973 -5.34495 GPRESSAVG: 500 -12.6382 52.211 -19.6816 53.0805 -5.34358 -23.6923 -15.8417 -24.6671 -3.27809 TIMING: 500 CPU: 4.81184, 0.0095261/step Wall: 4.81183, 0.0095261/step, 0.263291 hours remaining, 3567.933594 MB of memory in use. ENERGY: 500 1899.1930 10296.5972 6900.4580 88.4852 -67827.7456 -664.7173 0.0000 0.0000 22279.4279 -27028.3015 314.8418 -49307.7294 -26638.0803 309.8810 -100.7766 -88.9603 309270.3992 -7.4956 -7.0866 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, 3604.211 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, 3604.211 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -641.064 262.584 73.1167 262.584 -360.154 337.433 73.1167 337.433 -462.5 GPRESSURE: 1000 -542.79 272.394 60.5897 144.291 -381.487 100.02 181.858 182.026 -409.919 PRESSAVG: 1000 -9.29561 -36.0045 48.1694 -36.0045 -12.8395 -85.9299 48.1694 -85.9299 0.108663 GPRESSAVG: 1000 -9.55301 -36.2703 46.4086 -36.2731 -11.8686 -87.4707 46.9629 -85.2469 -0.0628157 TIMING: 1000 CPU: 9.05747, 0.00849127/step Wall: 9.05747, 0.00849127/step, 0.23351 hours remaining, 3604.210938 MB of memory in use. ENERGY: 1000 1895.7123 10320.3233 6840.0764 86.3597 -67389.4696 -891.4524 0.0000 0.0000 21892.5840 -27245.8663 309.3752 -49138.4503 -27055.6134 310.9248 -487.9061 -444.7321 311504.7779 -7.3421 -7.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 234.842 99.0969 -21.814 99.0969 277.378 22.2699 -21.814 22.2699 372.172 GPRESSURE: 1500 409.269 -84.4669 104.859 27.8438 246.939 -171.308 -77.7271 97.6722 294.852 PRESSAVG: 1500 6.42686 14.4018 -31.2104 14.4018 -11.2475 -23.0996 -31.2104 -23.0996 15.5149 GPRESSAVG: 1500 8.10857 14.5377 -29.2196 12.9133 -12.0281 -24.2741 -33.635 -22.9105 15.6162 TIMING: 1500 CPU: 13.3169, 0.00851881/step Wall: 13.3169, 0.00851881/step, 0.233084 hours remaining, 3628.210938 MB of memory in use. ENERGY: 1500 1893.8494 10371.5256 6851.4016 82.3154 -67604.5305 -795.1213 0.0000 0.0000 21868.5695 -27331.9904 309.0358 -49200.5599 -27203.8726 310.4369 294.7975 317.0200 309253.1089 3.5648 3.8989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.012 seconds, 3628.211 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.002 seconds, 3628.211 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 16.8293 LDB: ============== END OF LOAD BALANCING =============== 16.8294 LDB: =============== DONE WITH MIGRATION ================ 16.8311 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.1685 LDB: Largest compute 1026 load 0.037386 is 12.6% of average load 0.295639 LDB: Average compute 0.010159 is 3.4% of average load 0.295639 LDB: TIME 17.1715 LOAD: AVG 0.295639 MAX 0.323376 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3628.21 MB LDB: TIME 17.1729 LOAD: AVG 0.295639 MAX 0.323376 PROXIES: TOTAL 1149 MAXPE 21 MAXPATCH 19 RefineTorusLB MEM: 3628.21 MB LDB: TIME 17.1781 LOAD: AVG 0.295639 MAX 0.311838 PROXIES: TOTAL 1148 MAXPE 21 MAXPATCH 19 RefineTorusLB MEM: 3628.21 MB LDB: ============== END OF LOAD BALANCING =============== 17.1806 LDB: =============== DONE WITH MIGRATION ================ 17.1841 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 -97.7881 -194.644 276.312 -194.644 -317.203 5.83155 276.312 5.83155 -561.964 GPRESSURE: 2000 -193.334 -327.994 103.47 -153.795 -185.802 125.233 210.792 85.7049 -465.609 PRESSAVG: 2000 4.44442 29.662 12.5353 29.662 9.94065 28.1449 12.5353 28.1449 0.508637 GPRESSAVG: 2000 6.28818 30.4575 11.44 26.6185 8.17694 29.442 13.0765 29.3348 0.702342 TIMING: 2000 CPU: 17.5601, 0.00848654/step Wall: 17.5601, 0.00848655/step, 0.231023 hours remaining, 3640.210938 MB of memory in use. ENERGY: 2000 1856.7829 10222.0746 6901.4473 86.3295 -67777.3616 -699.2712 0.0000 0.0000 21959.4801 -27450.5184 310.3205 -49409.9985 -27241.5125 309.5416 -325.6517 -281.5819 310652.1193 4.9646 5.0558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3640.211 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, 3640.211 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 744.509 -123.306 -251.796 -123.306 289.823 -228.302 -251.796 -228.302 90.7538 GPRESSURE: 2500 696.174 -158.357 -206.107 -190.168 173.905 -57.0358 -78.7988 -202.935 312.553 PRESSAVG: 2500 -0.0527458 -30.4054 29.5785 -30.4054 -2.79677 64.582 29.5785 64.582 9.5865 GPRESSAVG: 2500 -0.0584821 -30.998 29.5303 -29.3611 -2.70327 62.9872 28.8198 66.0055 7.07701 TIMING: 2500 CPU: 21.8046, 0.00848896/step Wall: 21.8046, 0.00848896/step, 0.229909 hours remaining, 3664.210938 MB of memory in use. ENERGY: 2500 1859.6991 10393.9398 6912.6884 76.0396 -67856.9672 -597.7446 0.0000 0.0000 21933.7680 -27278.5769 309.9572 -49212.3449 -27067.3225 309.2784 375.0284 394.2106 310777.5518 2.2457 1.4384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3664.211 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, 3664.211 MB of memory in use REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 284.642 -465.345 -163.665 -465.345 -58.3918 128.853 -163.665 128.853 -1252.47 GPRESSURE: 3000 339.556 -429.558 -139.227 -558.457 -286.836 -128.2 -267.56 350.242 -982.363 PRESSAVG: 3000 13.5906 -13.8109 44.7002 -13.8109 9.27567 36.8085 44.7002 36.8085 0.809983 GPRESSAVG: 3000 14.8278 -13.8737 45.5645 -13.6557 9.15082 37.0957 41.5601 35.465 1.38193 TIMING: 3000 CPU: 26.0735, 0.00853778/step Wall: 26.0735, 0.00853778/step, 0.230046 hours remaining, 3670.210938 MB of memory in use. ENERGY: 3000 1948.3298 10421.2134 6915.5826 77.7565 -68008.6090 -502.7675 0.0000 0.0000 21967.2416 -27181.2526 310.4302 -49148.4942 -26919.9134 311.3255 -342.0724 -309.8809 311524.8217 7.8921 8.4535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 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 0.012 seconds, 3670.211 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 30.4806 LDB: ============== END OF LOAD BALANCING =============== 30.4807 LDB: =============== DONE WITH MIGRATION ================ 30.4817 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.8231 LDB: Largest compute 2876 load 0.037169 is 12.5% of average load 0.296872 LDB: Average compute 0.010145 is 3.4% of average load 0.296872 LDB: TIME 30.8254 LOAD: AVG 0.296872 MAX 0.33155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.21 MB LDB: TIME 30.8279 LOAD: AVG 0.296872 MAX 0.33155 PROXIES: TOTAL 1148 MAXPE 21 MAXPATCH 19 RefineTorusLB MEM: 3670.21 MB LDB: TIME 30.8321 LOAD: AVG 0.296872 MAX 0.313119 PROXIES: TOTAL 1150 MAXPE 21 MAXPATCH 19 RefineTorusLB MEM: 3670.21 MB LDB: ============== END OF LOAD BALANCING =============== 30.835 LDB: =============== DONE WITH MIGRATION ================ 30.8371 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, 3688.211 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 -544.827 -191.904 60.3017 -191.904 -491.09 -88.1875 60.3017 -88.1875 -457.553 GPRESSURE: 3500 -499.581 28.3774 37.2806 -277.419 -551.981 -44.1375 113.619 -59.3311 -391.573 PRESSAVG: 3500 1.39616 -17.3992 13.398 -17.3992 -2.5639 -39.0542 13.398 -39.0542 -7.76593 GPRESSAVG: 3500 1.31384 -17.0773 13.1264 -20.3858 -2.46997 -40.5483 13.6845 -40.8556 -5.97298 TIMING: 3500 CPU: 30.3819, 0.00861681/step Wall: 30.3819, 0.00861681/step, 0.230978 hours remaining, 3688.210938 MB of memory in use. ENERGY: 3500 1908.0843 10217.7409 6888.4298 74.7015 -67864.9735 -656.4405 0.0000 0.0000 21803.4720 -27628.9856 308.1159 -49432.4576 -27557.0459 310.5636 -497.8230 -481.0451 311290.6105 -2.9779 -2.3764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 REASSIGNING VELOCITIES AT STEP 4000 TO 310 KELVIN. PRESSURE: 4000 891.024 -256.911 85.6058 -256.911 453.376 -251.228 85.6058 -251.228 181.09 GPRESSURE: 4000 841.032 -76.3321 170.381 -216.131 505.513 -166.966 -32.2001 -300.821 260.46 PRESSAVG: 4000 -18.3507 -37.9622 3.8383 -37.9622 4.722 -100.133 3.8383 -100.133 9.76192 GPRESSAVG: 4000 -18.368 -35.734 3.97944 -36.3833 4.90701 -100.171 4.52123 -98.2349 10.4863 TIMING: 4000 CPU: 34.661, 0.00855808/step Wall: 34.661, 0.00855809/step, 0.228216 hours remaining, 3700.210938 MB of memory in use. ENERGY: 4000 1822.2777 10213.5732 6886.7916 83.4746 -67772.2949 -458.2327 0.0000 0.0000 21997.3378 -27227.0728 310.8555 -49224.4105 -26987.0623 308.8012 508.4965 535.6685 312352.2246 -1.2889 -0.9916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 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, 3700.211 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES 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 0.022 seconds, 3712.211 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 231.823 -21.5146 -200.086 -21.5146 269.109 277.995 -200.086 277.995 59.4241 GPRESSURE: 4500 166.21 18.3984 -266.38 -46.6877 377.294 219.573 -112.917 260.356 63.6841 PRESSAVG: 4500 -0.745648 -78.1704 69.6665 -78.1704 2.5352 -21.5673 69.6665 -21.5673 -4.6266 GPRESSAVG: 4500 1.38205 -81.2297 66.3743 -77.2729 2.97916 -20.3767 69.9071 -20.375 -5.74044 TIMING: 4500 CPU: 38.995, 0.00866803/step Wall: 38.995, 0.00866803/step, 0.229943 hours remaining, 3712.210938 MB of memory in use. ENERGY: 4500 1870.1327 10414.4576 6917.9948 82.4658 -67946.9854 -480.1111 0.0000 0.0000 22027.1094 -27114.9362 311.2762 -49142.0456 -26851.9739 310.0890 186.7851 202.3959 310535.4976 -0.9457 -0.4597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.2576 LDB: ============== END OF LOAD BALANCING =============== 44.2578 LDB: =============== DONE WITH MIGRATION ================ 44.2596 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.6017 LDB: Largest compute 151 load 0.038657 is 12.9% of average load 0.299076 LDB: Average compute 0.010212 is 3.4% of average load 0.299076 LDB: TIME 44.6048 LOAD: AVG 0.299076 MAX 0.326517 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.21 MB LDB: TIME 44.6062 LOAD: AVG 0.299076 MAX 0.326517 PROXIES: TOTAL 1150 MAXPE 21 MAXPATCH 19 RefineTorusLB MEM: 3712.21 MB LDB: TIME 44.6115 LOAD: AVG 0.299076 MAX 0.315488 PROXIES: TOTAL 1147 MAXPE 21 MAXPATCH 18 RefineTorusLB MEM: 3712.21 MB LDB: ============== END OF LOAD BALANCING =============== 44.6132 LDB: =============== DONE WITH MIGRATION ================ 44.6161 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, 3712.211 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 -454.538 -119.127 -353.387 -119.127 742.54 -20.7337 -353.387 -20.7337 542.731 GPRESSURE: 5000 -304.723 -112.309 -116.135 -137.49 441.225 -195.804 -356.734 72.5881 628.387 PRESSAVG: 5000 -19.3346 -29.4462 -21.0407 -29.4462 -2.58034 34.6851 -21.0407 34.6851 3.78891 GPRESSAVG: 5000 -19.4979 -30.0072 -19.9263 -28.4415 -2.67259 36.7357 -21.3079 33.4131 3.93083 TIMING: 5000 CPU: 43.331, 0.00867195/step Wall: 43.3309, 0.00867195/step, 0.228843 hours remaining, 3712.210938 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 1836.2236 10354.8591 6929.6742 86.1254 -67680.2471 -675.8121 0.0000 0.0000 21973.9783 -27175.1987 310.5254 -49149.1769 -27044.9550 311.0547 276.9111 254.9628 310330.8361 -6.0420 -6.0799 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 -4.59403 281.392 -183.972 281.392 -384.017 -97.4996 -183.972 -97.4996 1079.49 GPRESSURE: 5500 -16.2721 77.6433 -285.906 -46.5115 -198.946 -52.1159 -185.6 57.8237 965.319 PRESSAVG: 5500 12.7652 8.80607 -13.609 8.80607 -4.34005 -6.9964 -13.609 -6.9964 23.0843 GPRESSAVG: 5500 14.3053 10.897 -14.3137 6.49284 -4.62308 -7.57017 -11.6877 -8.9242 22.3829 TIMING: 5500 CPU: 47.6502, 0.00863853/step Wall: 47.6502, 0.00863853/step, 0.226761 hours remaining, 3724.210938 MB of memory in use. ENERGY: 5500 1947.1580 10347.4445 6847.6803 81.0706 -68131.5267 -384.9837 0.0000 0.0000 21902.5636 -27390.5934 309.5162 -49293.1570 -27231.3897 310.7036 230.2928 250.0336 310671.0178 10.5031 10.6884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 418.142 -260.216 293.885 -260.216 288 -61.8112 293.885 -61.8112 1349.69 GPRESSURE: 6000 449.041 -242.028 259.685 -166.298 365.758 -12.9027 221.076 29.9479 1231.51 PRESSAVG: 6000 -18.2399 -48.2383 -65.2696 -48.2383 -0.835651 -36.7744 -65.2696 -36.7744 -5.73455 GPRESSAVG: 6000 -19.22 -49.9382 -65.3519 -45.4837 -1.81792 -37.048 -65.9847 -37.5094 -6.0702 TIMING: 6000 CPU: 51.9697, 0.00863902/step Wall: 51.9697, 0.00863902/step, 0.225574 hours remaining, 3724.210938 MB of memory in use. ENERGY: 6000 1864.3830 10212.1219 6851.1357 85.2211 -67955.6866 -521.6584 0.0000 0.0000 22028.8397 -27435.6436 311.3007 -49464.4834 -27340.6353 310.2230 685.2760 682.1033 309508.2715 -8.2700 -9.0360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 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 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 -236.909 -127.666 -207.948 -127.666 -165.689 -102.638 -207.948 -102.638 -461.749 GPRESSURE: 6500 -136.282 -99.7587 -203.879 -56.3799 -172.756 -36.9072 -264.987 -292.769 -368.585 PRESSAVG: 6500 -5.16001 -35.3482 42.6288 -35.3482 -0.118719 -21.2787 42.6288 -21.2787 5.0861 GPRESSAVG: 6500 -5.72291 -35.691 41.9358 -35.0552 0.938608 -23.5687 41.7834 -22.5523 4.09289 TIMING: 6500 CPU: 56.3295, 0.00871959/step Wall: 56.3295, 0.00871959/step, 0.226467 hours remaining, 3724.210938 MB of memory in use. ENERGY: 6500 1840.2416 10223.8318 6901.1022 83.2620 -67659.6661 -733.1955 0.0000 0.0000 21887.9627 -27456.4613 309.3099 -49344.4240 -27171.8855 309.6128 -288.1157 -225.8744 311794.3632 -0.0642 -0.2305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 58.1484 LDB: ============== END OF LOAD BALANCING =============== 58.1485 LDB: =============== DONE WITH MIGRATION ================ 58.1495 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.497 LDB: Largest compute 996 load 0.039673 is 13.3% of average load 0.298408 LDB: Average compute 0.010165 is 3.4% of average load 0.298408 LDB: TIME 58.5001 LOAD: AVG 0.298408 MAX 0.329375 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.21 MB LDB: TIME 58.5018 LOAD: AVG 0.298408 MAX 0.329375 PROXIES: TOTAL 1147 MAXPE 21 MAXPATCH 18 RefineTorusLB MEM: 3724.21 MB LDB: TIME 58.5073 LOAD: AVG 0.298408 MAX 0.314752 PROXIES: TOTAL 1139 MAXPE 21 MAXPATCH 18 RefineTorusLB MEM: 3724.21 MB LDB: ============== END OF LOAD BALANCING =============== 58.5093 LDB: =============== DONE WITH MIGRATION ================ 58.512 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 -520.492 -128.961 16.27 -128.961 -253.909 -146.131 16.27 -146.131 -127.067 GPRESSURE: 7000 -456.673 -139.128 73.5171 -9.09364 -133.663 -114.756 -41.381 -140.5 -246.605 PRESSAVG: 7000 -1.43936 -47.7594 7.95712 -47.7594 -4.35955 -51.1682 7.95712 -51.1682 10.4413 GPRESSAVG: 7000 -2.05849 -47.3469 7.04638 -47.602 -3.64499 -51.9285 7.46637 -49.9175 10.979 TIMING: 7000 CPU: 60.6341, 0.00860912/step Wall: 60.6341, 0.00860912/step, 0.222402 hours remaining, 3724.210938 MB of memory in use. ENERGY: 7000 1883.2636 10257.4830 6860.4756 100.0084 -67688.0234 -756.8789 0.0000 0.0000 22218.0327 -27125.6390 313.9742 -49343.6718 -26809.6638 309.5843 -300.4893 -278.9802 311474.3677 1.5475 1.7585 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 -468.091 -92.8204 197.132 -92.8204 -431.254 357.376 197.132 357.376 724.171 GPRESSURE: 7500 -344.606 -31.3513 328.189 -30.4452 -345.789 280.888 136.3 387.346 623.567 PRESSAVG: 7500 13.7158 3.8506 13.8603 3.8506 13.8917 51.2034 13.8603 51.2034 5.26364 GPRESSAVG: 7500 14.5687 0.742559 14.0177 5.74353 14.3679 51.716 13.1464 51.7541 4.74692 TIMING: 7500 CPU: 64.9309, 0.00859363/step Wall: 64.9309, 0.00859363/step, 0.220808 hours remaining, 3730.210938 MB of memory in use. ENERGY: 7500 1901.3610 10283.4952 6845.7454 80.4920 -67659.1383 -861.3677 0.0000 0.0000 21977.4366 -27431.9756 310.5743 -49409.4123 -27243.5237 309.9793 -58.3917 -22.2758 310248.9635 10.9571 11.2278 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 198.044 -273.806 -16.5355 -273.806 -613.469 -225.997 -16.5355 -225.997 -811.802 GPRESSURE: 8000 236.123 -174.834 0.727684 -137.918 -614.993 -238.62 143.339 -163.841 -726.542 PRESSAVG: 8000 -5.93074 -13.8367 -12.7594 -13.8367 -9.53074 58.49 -12.7594 58.49 26.9074 GPRESSAVG: 8000 -3.97458 -11.3942 -12.7794 -13.3242 -10.1323 59.3058 -13.3107 57.5841 27.0117 TIMING: 8000 CPU: 69.3193, 0.00877687/step Wall: 69.3193, 0.00877687/step, 0.224298 hours remaining, 3754.339844 MB of memory in use. ENERGY: 8000 1974.8975 10332.0131 6908.1442 76.4392 -67956.6454 -653.6904 0.0000 0.0000 22129.2098 -27189.6320 312.7190 -49318.8418 -26898.6140 309.5312 -409.0757 -368.4705 310120.7109 3.8153 4.3016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.9859 LDB: ============== END OF LOAD BALANCING =============== 71.986 LDB: =============== DONE WITH MIGRATION ================ 71.9877 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72.3281 LDB: Largest compute 1026 load 0.036815 is 12.3% of average load 0.298617 LDB: Average compute 0.010205 is 3.4% of average load 0.298617 LDB: TIME 72.3312 LOAD: AVG 0.298617 MAX 0.32523 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.34 MB LDB: TIME 72.333 LOAD: AVG 0.298617 MAX 0.32523 PROXIES: TOTAL 1139 MAXPE 21 MAXPATCH 18 RefineTorusLB MEM: 3754.34 MB LDB: TIME 72.3388 LOAD: AVG 0.298617 MAX 0.31483 PROXIES: TOTAL 1136 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3754.34 MB LDB: ============== END OF LOAD BALANCING =============== 72.3408 LDB: =============== DONE WITH MIGRATION ================ 72.3435 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 368.984 157.067 -67.1845 157.067 666.84 -334.715 -67.1845 -334.715 204.634 GPRESSURE: 8500 411.583 34.5855 -71.9286 52.303 396.885 -482.636 -83.0186 -316.474 491.336 PRESSAVG: 8500 -19.3265 -11.2628 3.27656 -11.2628 5.46997 -8.82595 3.27656 -8.82595 3.84145 GPRESSAVG: 8500 -20.9556 -12.5961 1.51344 -12.4977 2.546 -9.00457 4.42033 -10.6098 3.43966 TIMING: 8500 CPU: 73.6219, 0.00860522/step Wall: 73.6219, 0.00860522/step, 0.218716 hours remaining, 3760.339844 MB of memory in use. ENERGY: 8500 1824.2855 10441.5130 6953.7631 93.0503 -68177.2881 -473.0287 0.0000 0.0000 21879.2176 -27458.4873 309.1863 -49337.7049 -27349.4188 310.1260 413.4861 433.2681 310324.5001 -3.3383 -4.9900 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 155.218 -169.909 -156.083 -169.909 -166.821 152.247 -156.083 152.247 -852.992 GPRESSURE: 9000 78.8835 -86.2313 -169.43 -156.854 87.309 162.172 -434.776 111.996 -900.774 PRESSAVG: 9000 1.53879 -14.2427 3.54342 -14.2427 -10.6306 -7.20954 3.54342 -7.20954 -2.57172 GPRESSAVG: 9000 1.68802 -15.3494 2.11174 -16.1527 -9.86807 -6.43075 5.77145 -6.77394 -2.99447 TIMING: 9000 CPU: 77.9291, 0.00861426/step Wall: 77.9291, 0.00861426/step, 0.217749 hours remaining, 3760.339844 MB of memory in use. ENERGY: 9000 1814.6857 10244.6352 6961.1614 81.4267 -67712.6493 -762.8999 0.0000 0.0000 22033.9307 -27339.7095 311.3726 -49373.6402 -27148.6152 309.0566 -288.1979 -244.8605 311592.6541 -3.8878 -3.7248 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 145.444 -624.425 343.46 -624.425 191.528 -198.555 343.46 -198.555 -180.919 GPRESSURE: 9500 286.636 -463.353 290.107 -629.055 166.694 -276.944 388.951 -354.769 -230.212 PRESSAVG: 9500 -16.3571 -16.4983 20.7512 -16.4983 3.779 -3.50838 20.7512 -3.50838 5.15695 GPRESSAVG: 9500 -17.4046 -15.5412 20.073 -13.8562 2.99988 -5.0959 19.7942 -2.38504 5.69459 TIMING: 9500 CPU: 82.239, 0.00861992/step Wall: 82.239, 0.00861992/step, 0.216695 hours remaining, 3766.339844 MB of memory in use. ENERGY: 9500 1897.0328 10316.5348 6898.1961 77.9442 -67744.3472 -615.5830 0.0000 0.0000 21930.9658 -27239.2566 309.9176 -49170.2224 -27110.7568 310.4443 52.0174 74.3728 311163.2382 -2.4737 -2.9034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 85.7884 LDB: ============== END OF LOAD BALANCING =============== 85.7886 LDB: =============== DONE WITH MIGRATION ================ 85.7896 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.1351 LDB: Largest compute 2993 load 0.038192 is 12.8% of average load 0.298067 LDB: Average compute 0.010198 is 3.4% of average load 0.298067 LDB: TIME 86.1373 LOAD: AVG 0.298067 MAX 0.329106 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.34 MB LDB: TIME 86.1398 LOAD: AVG 0.298067 MAX 0.329106 PROXIES: TOTAL 1136 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3766.34 MB LDB: TIME 86.1456 LOAD: AVG 0.298067 MAX 0.314426 PROXIES: TOTAL 1132 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3766.34 MB LDB: ============== END OF LOAD BALANCING =============== 86.1482 LDB: =============== DONE WITH MIGRATION ================ 86.1501 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 -617.12 170.36 191.972 170.36 -1091.58 303.865 191.972 303.865 -469.483 GPRESSURE: 10000 -512.967 147.208 183.454 -186.328 -1069.82 298.549 142.437 362.947 -463.241 PRESSAVG: 10000 8.86947 -35.5148 1.33416 -35.5148 -8.94701 55.9569 1.33416 55.9569 -9.44435 GPRESSAVG: 10000 8.94613 -33.2399 3.56895 -35.6584 -7.89986 57.5819 1.45814 54.1803 -10.4565 TIMING: 10000 CPU: 86.5794, 0.00868071/step Wall: 86.5794, 0.00868071/step, 0.217018 hours remaining, 3772.339844 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 1904.8371 10419.0138 6900.5335 74.2152 -67643.0747 -793.0365 0.0000 0.0000 22089.3479 -27048.1637 312.1557 -49137.5117 -26839.2364 311.2767 -726.0598 -682.0109 310365.8495 -3.1740 -3.1367 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 -82.8986 67.9933 216.674 67.9933 753.714 -204.578 216.674 -204.578 -11.1951 GPRESSURE: 10500 -47.9798 127.201 285.698 81.0394 593.376 -148.834 172.377 60.2105 258.592 PRESSAVG: 10500 -3.37459 -9.95067 5.07524 -9.95067 -13.7535 52.098 5.07524 52.098 5.25828 GPRESSAVG: 10500 -2.72275 -8.66601 6.55596 -8.2909 -11.8383 50.732 5.648 53.7634 6.3349 TIMING: 10500 CPU: 90.8747, 0.00859064/step Wall: 90.8747, 0.00859064/step, 0.213573 hours remaining, 3772.339844 MB of memory in use. ENERGY: 10500 1850.3696 10261.3420 6858.2847 90.7290 -67819.0273 -585.8736 0.0000 0.0000 22083.6419 -27260.5336 312.0751 -49344.1755 -27195.1836 311.3275 219.8733 267.9959 310168.0735 -3.9566 -2.7420 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 -570.031 50.8722 288.945 50.8722 -1044.21 273.091 288.945 273.091 -221.074 GPRESSURE: 11000 -564.461 -154.897 382.502 68.4522 -1026.87 298.895 -137.444 152.453 -160.699 PRESSAVG: 11000 -12.1335 7.36846 -33.9732 7.36846 21.3274 -54.5967 -33.9732 -54.5967 1.50228 GPRESSAVG: 11000 -13.3293 7.87574 -34.4784 5.31762 20.1328 -56.439 -35.0354 -53.4865 1.74776 TIMING: 11000 CPU: 95.2135, 0.00867762/step Wall: 95.2135, 0.00867762/step, 0.21453 hours remaining, 3772.339844 MB of memory in use. ENERGY: 11000 1877.5409 10319.5354 6890.5064 89.1400 -67438.7043 -915.7895 0.0000 0.0000 21909.5822 -27268.1889 309.6154 -49177.7711 -27116.6660 310.0864 -611.7705 -584.0088 310646.3340 3.5654 2.8504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 99.6184 LDB: ============== END OF LOAD BALANCING =============== 99.6185 LDB: =============== DONE WITH MIGRATION ================ 99.6195 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.9666 LDB: Largest compute 3223 load 0.036577 is 12.3% of average load 0.298082 LDB: Average compute 0.010221 is 3.4% of average load 0.298082 LDB: TIME 99.9691 LOAD: AVG 0.298082 MAX 0.327947 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.34 MB LDB: TIME 99.9718 LOAD: AVG 0.298082 MAX 0.327947 PROXIES: TOTAL 1132 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3772.34 MB LDB: TIME 99.977 LOAD: AVG 0.298082 MAX 0.314367 PROXIES: TOTAL 1127 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3772.34 MB LDB: ============== END OF LOAD BALANCING =============== 99.9792 LDB: =============== DONE WITH MIGRATION ================ 99.9811 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 -371.231 -113.383 44.2774 -113.383 -739.356 132.828 44.2774 132.828 -660.455 GPRESSURE: 11500 -340.148 -153.108 104.418 -7.32695 -716.155 181.668 20.4689 39.1164 -650.989 PRESSAVG: 11500 -6.61993 24.827 -28.189 24.827 7.09577 -11.1908 -28.189 -11.1908 -4.07893 GPRESSAVG: 11500 -7.09244 25.3356 -30.5939 26.5806 10.596 -8.71752 -26.9762 -11.1793 -4.61676 TIMING: 11500 CPU: 99.5431, 0.00865918/step Wall: 99.5431, 0.00865918/step, 0.212871 hours remaining, 3772.339844 MB of memory in use. ENERGY: 11500 1869.4654 10363.4191 6925.3244 82.9186 -67543.1544 -845.4088 0.0000 0.0000 21914.2912 -27233.1446 309.6819 -49147.4358 -27088.6344 310.1805 -590.3473 -569.0972 309058.9961 -1.2010 -0.3711 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 358.336 2.37661 -90.3266 2.37661 328.033 -24.059 -90.3266 -24.059 277.216 GPRESSURE: 12000 191.042 -17.4406 -43.1674 -8.02784 492.727 4.52857 -32.5966 -106.227 380.215 PRESSAVG: 12000 3.54401 -6.52585 9.71909 -6.52585 -0.936793 38.5395 9.71909 38.5395 6.55409 GPRESSAVG: 12000 3.48811 -6.95988 9.23576 -7.35329 -1.2782 38.0175 12.5315 38.2902 7.04609 TIMING: 12000 CPU: 103.827, 0.00856783/step Wall: 103.827, 0.00856784/step, 0.209436 hours remaining, 3772.339844 MB of memory in use. ENERGY: 12000 1882.8226 10274.1860 6882.7973 86.2436 -67601.0802 -689.8436 0.0000 0.0000 21911.9331 -27252.9413 309.6486 -49164.8744 -27081.5900 310.6524 321.1952 354.6615 309658.6235 3.0538 3.0853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 676.526 -324.386 304.866 -324.386 96.8873 72.7107 304.866 72.7107 -87.7136 GPRESSURE: 12500 623.091 -180.957 195.843 -510.899 82.1827 190.165 209.198 33.9864 26.2625 PRESSAVG: 12500 -13.253 -29.0002 23.0857 -29.0002 -7.63292 28.2584 23.0857 28.2584 -13.5368 GPRESSAVG: 12500 -12.5414 -28.7462 22.073 -29.2069 -9.13825 27.9539 22.4609 29.4678 -14.2464 TIMING: 12500 CPU: 108.109, 0.00856339/step Wall: 108.109, 0.00856339/step, 0.208138 hours remaining, 3778.339844 MB of memory in use. ENERGY: 12500 1812.4419 10323.7676 6957.0819 76.6263 -68005.6111 -633.6400 0.0000 0.0000 21961.7133 -27507.6201 310.3521 -49469.3334 -27301.9030 309.8676 228.5665 243.8454 309388.1233 -11.4742 -11.9753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 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 LDB: ============= START OF LOAD BALANCING ============== 113.355 LDB: ============== END OF LOAD BALANCING =============== 113.356 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 113.358 LDB: ============= START OF LOAD BALANCING ============== 113.702 LDB: Largest compute 142 load 0.038160 is 12.8% of average load 0.297587 LDB: Average compute 0.010222 is 3.4% of average load 0.297587 LDB: TIME 113.705 LOAD: AVG 0.297587 MAX 0.333659 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.34 MB LDB: TIME 113.708 LOAD: AVG 0.297587 MAX 0.333659 PROXIES: TOTAL 1127 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3778.34 MB LDB: TIME 113.712 LOAD: AVG 0.297587 MAX 0.313724 PROXIES: TOTAL 1127 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3778.34 MB LDB: ============== END OF LOAD BALANCING =============== 113.714 LDB: =============== DONE WITH MIGRATION ================ 113.717 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 680.148 -152.842 103.869 -152.842 -190.02 -37.9419 103.869 -37.9419 293.506 GPRESSURE: 13000 684.684 -81.2606 127.521 -62.0008 -64.7278 -103.672 -26.1242 -22.0852 194.465 PRESSAVG: 13000 -11.7478 13.2119 -62.2143 13.2119 2.6557 4.4146 -62.2143 4.4146 -11.3265 GPRESSAVG: 13000 -11.1984 13.8924 -62.0129 15.4435 3.06122 2.84716 -61.5892 5.62342 -10.1014 TIMING: 13000 CPU: 112.426, 0.00863492/step Wall: 112.426, 0.00863492/step, 0.208677 hours remaining, 3778.339844 MB of memory in use. ENERGY: 13000 1866.5676 10324.5329 6932.1058 68.4606 -67859.5294 -689.0628 0.0000 0.0000 21885.0750 -27471.8503 309.2690 -49356.9253 -27375.8393 309.9396 261.2114 271.4741 309312.0176 -6.8062 -6.0795 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 -211.593 -92.7874 226.773 -92.7874 -134.574 -294.83 226.773 -294.83 -419.166 GPRESSURE: 13500 -65.1002 -31.0459 193.116 64.4166 -282.369 -248.727 179.607 -231.34 -320.829 PRESSAVG: 13500 18.5917 38.7538 -40.8902 38.7538 -8.83905 56.3575 -40.8902 56.3575 0.974298 GPRESSAVG: 13500 17.5632 38.5404 -40.624 37.1502 -7.42849 56.4868 -41.6042 56.39 0.316164 TIMING: 13500 CPU: 116.668, 0.00848365/step Wall: 116.668, 0.00848365/step, 0.203843 hours remaining, 3778.339844 MB of memory in use. ENERGY: 13500 1910.5201 10295.9327 6953.8774 72.5564 -67596.6047 -766.9030 0.0000 0.0000 22051.8344 -27078.7866 311.6256 -49130.6210 -26794.0449 309.8157 -255.1110 -222.7660 310090.2073 3.5757 3.4836 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 -15.0438 60.3339 -150.775 60.3339 -114.172 -89.9969 -150.775 -89.9969 65.2358 GPRESSURE: 14000 0.00723135 -58.4357 -122.616 -0.399805 -28.8158 -56.6287 -103.843 -163.563 73.8363 PRESSAVG: 14000 16.4623 -5.59321 -0.570285 -5.59321 -7.0312 31.0162 -0.570285 31.0162 -24.0201 GPRESSAVG: 14000 17.6221 -3.33579 -1.16678 -5.05865 -6.90028 30.3747 -1.02794 29.0832 -23.287 TIMING: 14000 CPU: 120.936, 0.00853562/step Wall: 120.936, 0.00853562/step, 0.203906 hours remaining, 3778.339844 MB of memory in use. ENERGY: 14000 1852.2758 10267.6274 6873.1006 76.0943 -67683.9589 -742.7604 0.0000 0.0000 22132.3489 -27225.2723 312.7634 -49357.6213 -26970.9602 310.4020 -21.3268 15.0092 309963.2888 -4.8630 -4.1884 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 -567.503 30.0273 -2.5199 30.0273 -312.473 98.3741 -2.5199 98.3741 -645.622 GPRESSURE: 14500 -511.622 -173.066 -156.383 28.9243 -199.343 -142.879 -25.887 -13.0056 -776.061 PRESSAVG: 14500 -0.80659 33.584 2.04244 33.584 7.46516 19.0908 2.04244 19.0908 15.6199 GPRESSAVG: 14500 -0.806157 32.7381 2.53911 32.5908 7.45585 20.0128 0.484505 18.4056 16.0948 TIMING: 14500 CPU: 125.297, 0.00872292/step Wall: 125.297, 0.00872292/step, 0.207169 hours remaining, 3778.339844 MB of memory in use. ENERGY: 14500 1895.4546 10230.9539 6981.2845 82.9468 -67727.7381 -838.0319 0.0000 0.0000 21762.5472 -27612.5829 307.5375 -49375.1301 -27625.5382 311.0806 -508.5325 -495.6754 310022.0941 7.4262 7.5815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 127.114 LDB: ============== END OF LOAD BALANCING =============== 127.114 LDB: =============== DONE WITH MIGRATION ================ 127.116 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 127.463 LDB: Largest compute 996 load 0.039645 is 13.3% of average load 0.297738 LDB: Average compute 0.010238 is 3.4% of average load 0.297738 LDB: TIME 127.466 LOAD: AVG 0.297738 MAX 0.33064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.34 MB LDB: TIME 127.468 LOAD: AVG 0.297738 MAX 0.33064 PROXIES: TOTAL 1127 MAXPE 21 MAXPATCH 17 RefineTorusLB MEM: 3778.34 MB LDB: TIME 127.474 LOAD: AVG 0.297738 MAX 0.313887 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3778.34 MB LDB: ============== END OF LOAD BALANCING =============== 127.476 LDB: =============== DONE WITH MIGRATION ================ 127.478 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 -125.912 397.809 277.451 397.809 371.338 -195.833 277.451 -195.833 414.954 GPRESSURE: 15000 -165.264 442.419 93.2107 340.758 577.43 -166.029 306.705 -256.616 313.894 PRESSAVG: 15000 2.76197 32.12 43.175 32.12 12.4105 18.3756 43.175 18.3756 -17.2844 GPRESSAVG: 15000 1.07483 34.1966 43.1968 31.6572 13.3657 17.1794 43.1875 18.6808 -17.5602 TIMING: 15000 CPU: 129.592, 0.00858905/step Wall: 129.592, 0.00858905/step, 0.202797 hours remaining, 3784.339844 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 1846.1392 10190.4289 6935.2629 86.9389 -67703.9201 -777.2976 0.0000 0.0000 21977.7024 -27444.7454 310.5780 -49422.4478 -27188.4953 309.0366 220.1265 242.0199 310668.7894 -0.7040 -1.0399 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 328.635 -72.4487 513.887 -72.4487 437.63 -316.677 513.887 -316.677 1088.53 GPRESSURE: 15500 390.015 -45.8031 420.256 -214.442 581.054 -187.289 362.006 -315.759 1000.6 PRESSAVG: 15500 21.5864 11.0632 38.0674 11.0632 -13.801 31.0015 38.0674 31.0015 -0.867353 GPRESSAVG: 15500 22.3218 12.4856 39.2009 9.02701 -14.2776 30.793 36.7573 31.5316 -0.197491 TIMING: 15500 CPU: 133.851, 0.00851926/step Wall: 133.851, 0.00851926/step, 0.199966 hours remaining, 3784.339844 MB of memory in use. ENERGY: 15500 1830.5179 10355.2508 6894.6903 77.5813 -67956.3815 -444.0126 0.0000 0.0000 22153.1205 -27089.2333 313.0569 -49242.3538 -26870.4153 310.0536 618.2640 657.2227 310299.2024 2.3060 2.6156 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 -170.19 -350.986 89.1594 -350.986 121.746 -150.95 89.1594 -150.95 -575.199 GPRESSURE: 16000 -177.188 -419.263 61.7881 -376.425 127.581 -196.995 72.6991 -254.067 -557.028 PRESSAVG: 16000 -2.44048 32.1393 28.0589 32.1393 7.47828 -1.30005 28.0589 -1.30005 6.08481 GPRESSAVG: 16000 -2.82481 32.0868 28.4511 30.8155 6.7592 -3.23403 27.0924 0.664045 5.05287 TIMING: 16000 CPU: 138.095, 0.00848745/step Wall: 138.095, 0.00848745/step, 0.19804 hours remaining, 3784.339844 MB of memory in use. ENERGY: 16000 1806.1456 10206.4847 6963.1992 84.4648 -67826.3288 -695.4061 0.0000 0.0000 21996.2237 -27465.2169 310.8397 -49461.4406 -27234.4215 309.2684 -207.8812 -202.2121 310880.4948 3.7075 2.9958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 140.759 LDB: ============== END OF LOAD BALANCING =============== 140.76 LDB: =============== DONE WITH MIGRATION ================ 140.761 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.098 LDB: Largest compute 135 load 0.037290 is 12.6% of average load 0.296497 LDB: Average compute 0.010194 is 3.4% of average load 0.296497 LDB: TIME 141.101 LOAD: AVG 0.296497 MAX 0.324733 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.34 MB LDB: TIME 141.103 LOAD: AVG 0.296497 MAX 0.324733 PROXIES: TOTAL 1118 MAXPE 20 MAXPATCH 17 RefineTorusLB MEM: 3784.34 MB LDB: TIME 141.109 LOAD: AVG 0.296497 MAX 0.312658 PROXIES: TOTAL 1116 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3784.34 MB LDB: ============== END OF LOAD BALANCING =============== 141.112 LDB: =============== DONE WITH MIGRATION ================ 141.114 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 1050.31 115.576 234.507 115.576 708.143 -213.713 234.507 -213.713 1183.84 GPRESSURE: 16500 1067.57 -112.451 199.562 136.944 853.296 -288.098 219.84 -108.901 1111.61 PRESSAVG: 16500 -3.55452 12.1374 46.0671 12.1374 -15.7898 87.7979 46.0671 87.7979 -4.35329 GPRESSAVG: 16500 -1.2947 12.5969 45.9955 12.9572 -16.7005 88.1276 44.584 87.3086 -5.12945 TIMING: 16500 CPU: 142.35, 0.00850967/step Wall: 142.35, 0.00850967/step, 0.197377 hours remaining, 3784.339844 MB of memory in use. ENERGY: 16500 1845.6251 10321.3349 6909.0867 76.0392 -67885.5883 -637.9850 0.0000 0.0000 21760.4249 -27611.0625 307.5076 -49371.4874 -27498.7379 309.2421 980.7641 1010.8249 309169.3346 -7.8992 -7.7082 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 578.185 159.269 416.979 159.269 -47.3218 -45.7751 416.979 -45.7751 215.631 GPRESSURE: 17000 638.62 121.578 231.732 -175.004 -65.7767 -34.6717 594.17 119.077 347.149 PRESSAVG: 17000 2.97313 2.22699 -4.85754 2.22699 3.84165 38.9839 -4.85754 38.9839 -11.3621 GPRESSAVG: 17000 1.56099 0.549924 -8.00049 2.22499 4.86428 39.3526 -3.311 38.5537 -10.3382 TIMING: 17000 CPU: 146.659, 0.00861858/step Wall: 146.659, 0.00861857/step, 0.198706 hours remaining, 3784.339844 MB of memory in use. ENERGY: 17000 1828.5015 10332.8786 6967.1131 85.9500 -67884.0407 -574.0352 0.0000 0.0000 22038.8162 -27204.8165 311.4416 -49243.6328 -26886.6820 309.1501 248.8316 306.6640 309966.7854 -1.5158 -1.3043 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 512.562 62.4472 -27.3764 62.4472 134.571 235.377 -27.3764 235.377 12.5194 GPRESSURE: 17500 535.884 -51.5264 27.2191 32.1129 141.936 164.526 8.21397 214.837 28.2078 PRESSAVG: 17500 12.4461 -18.9741 36.0527 -18.9741 -1.10338 46.838 36.0527 46.838 6.63691 GPRESSAVG: 17500 13.1575 -15.3558 37.7867 -18.3537 -1.71241 47.2974 36.9196 46.9176 6.2674 TIMING: 17500 CPU: 150.944, 0.00856966/step Wall: 150.944, 0.00856966/step, 0.196388 hours remaining, 3784.339844 MB of memory in use. ENERGY: 17500 1839.6901 10358.9281 6906.3671 95.7552 -67936.7780 -539.4914 0.0000 0.0000 21948.7702 -27326.7587 310.1692 -49275.5290 -27131.2505 310.3420 219.8842 235.3427 309117.7680 5.9932 5.9042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 154.467 LDB: ============== END OF LOAD BALANCING =============== 154.467 LDB: =============== DONE WITH MIGRATION ================ 154.468 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 154.81 LDB: Largest compute 3155 load 0.037848 is 12.8% of average load 0.296846 LDB: Average compute 0.010217 is 3.4% of average load 0.296846 LDB: TIME 154.813 LOAD: AVG 0.296846 MAX 0.326105 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.34 MB LDB: TIME 154.816 LOAD: AVG 0.296846 MAX 0.326105 PROXIES: TOTAL 1116 MAXPE 20 MAXPATCH 18 RefineTorusLB MEM: 3784.34 MB LDB: TIME 154.82 LOAD: AVG 0.296846 MAX 0.313081 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.34 MB LDB: ============== END OF LOAD BALANCING =============== 154.822 LDB: =============== DONE WITH MIGRATION ================ 154.824 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 REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 9.75955 -55.3611 141.324 -55.3611 428.703 -116.947 141.324 -116.947 -310.442 GPRESSURE: 18000 53.6595 -169.577 53.7234 16.2182 438.557 -93.9812 282.901 14.1512 -317.092 PRESSAVG: 18000 9.17902 33.8073 39.6486 33.8073 15.0692 5.75948 39.6486 5.75948 4.97378 GPRESSAVG: 18000 8.79611 31.7996 40.4637 33.6874 14.1215 6.02472 37.0105 6.59972 6.05591 TIMING: 18000 CPU: 155.579, 0.00926937/step Wall: 155.579, 0.00926937/step, 0.211136 hours remaining, 3784.339844 MB of memory in use. ENERGY: 18000 1826.5071 10288.8074 6920.4498 86.2776 -67575.8260 -980.3742 0.0000 0.0000 22030.0042 -27404.1541 311.3171 -49434.1583 -27113.9741 308.9942 42.6737 58.3749 309201.9481 9.7407 9.6579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES 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 -217.468 175.903 -442.418 175.903 236.077 -172.693 -442.418 -172.693 -351.475 GPRESSURE: 18500 -199.252 43.2635 -289.897 101.018 302.839 -285.218 -439.172 -186.538 -292.788 PRESSAVG: 18500 3.0002 30.8972 57.0944 30.8972 -0.469518 -11.9015 57.0944 -11.9015 6.85681 GPRESSAVG: 18500 1.79731 30.7595 58.6724 28.3679 1.58383 -13.6761 57.6257 -12.2573 6.14172 TIMING: 18500 CPU: 159.851, 0.0085441/step Wall: 159.851, 0.0085441/step, 0.193429 hours remaining, 3784.339844 MB of memory in use. ENERGY: 18500 1865.9816 10269.0644 6898.6191 74.6343 -67918.8239 -582.5330 0.0000 0.0000 22081.3743 -27311.6832 312.0431 -49393.0575 -27028.4344 308.2729 -110.9556 -63.0673 308947.2575 3.1292 3.1743 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 -718.293 56.2344 -21.11 56.2344 -297.437 -97.2444 -21.11 -97.2444 -172.221 GPRESSURE: 19000 -625.125 -75.5979 -5.4078 -9.81065 -286.958 -20.7493 -82.2167 -340.421 -233.104 PRESSAVG: 19000 -7.72461 45.4367 -13.915 45.4367 -11.0732 16.5507 -13.915 16.5507 12.4784 GPRESSAVG: 19000 -5.90566 44.6123 -15.465 45.902 -10.6615 16.9746 -13.7406 16.2989 12.3105 TIMING: 19000 CPU: 164.096, 0.00849024/step Wall: 164.096, 0.00849024/step, 0.19103 hours remaining, 3784.339844 MB of memory in use. ENERGY: 19000 1903.0534 10293.1816 6893.3225 82.9373 -67602.6766 -665.6056 0.0000 0.0000 21914.0999 -27181.6874 309.6792 -49095.7874 -27006.5801 310.9856 -395.9837 -381.7290 310949.6819 -2.1065 -1.4189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 168.455 LDB: ============== END OF LOAD BALANCING =============== 168.456 LDB: =============== DONE WITH MIGRATION ================ 168.457 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 168.798 LDB: Largest compute 996 load 0.040515 is 13.7% of average load 0.296594 LDB: Average compute 0.010229 is 3.4% of average load 0.296594 LDB: TIME 168.801 LOAD: AVG 0.296594 MAX 0.328479 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.34 MB LDB: TIME 168.803 LOAD: AVG 0.296594 MAX 0.328479 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.34 MB LDB: TIME 168.809 LOAD: AVG 0.296594 MAX 0.312777 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3784.34 MB LDB: ============== END OF LOAD BALANCING =============== 168.812 LDB: =============== DONE WITH MIGRATION ================ 168.814 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 434.512 181.088 229.653 181.088 847.741 -137.739 229.653 -137.739 310.271 GPRESSURE: 19500 580.72 40.8339 80.564 184.422 643.499 -158.743 345.269 -44.8112 389.642 PRESSAVG: 19500 8.25938 42.1629 -65.8969 42.1629 13.1516 0.142413 -65.8969 0.142413 -12.1471 GPRESSAVG: 19500 9.04452 45.2511 -66.5703 42.7142 12.3664 -0.219248 -65.606 0.921147 -12.0724 TIMING: 19500 CPU: 168.364, 0.00853693/step Wall: 168.364, 0.00853693/step, 0.190895 hours remaining, 3790.339844 MB of memory in use. ENERGY: 19500 1873.1453 10219.1397 6908.0917 83.1634 -67597.8055 -718.6731 0.0000 0.0000 21909.0950 -27323.8436 309.6085 -49232.9386 -27155.1008 310.1070 530.8414 537.9536 309653.4621 3.0880 3.1128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 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 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 51.1867 -209.07 -162.43 -209.07 243.994 -563.227 -162.43 -563.227 606.617 GPRESSURE: 20000 134.626 -170.45 -162.594 -260.657 187.457 -592.553 -249.611 -373.415 568.36 PRESSAVG: 20000 12.5132 -31.5727 -22.2766 -31.5727 -9.85323 23.8935 -22.2766 23.8935 -0.857885 GPRESSAVG: 20000 12.0575 -31.4537 -20.3899 -33.3045 -9.69575 24.404 -22.553 25.9102 -3.64723 TIMING: 20000 CPU: 172.639, 0.00854913/step Wall: 172.639, 0.00854913/step, 0.189981 hours remaining, 3790.339844 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 1862.7833 10389.7605 6955.4611 80.0322 -67916.9860 -601.9067 0.0000 0.0000 21891.5438 -27339.3118 309.3605 -49230.8556 -27268.3955 309.9514 300.5990 296.8146 308880.2329 0.6007 -0.4285 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 -42.8336 51.5498 -81.3405 51.5498 283.469 50.6603 -81.3405 50.6603 -256.599 GPRESSURE: 20500 65.8904 117.107 -29.9204 -52.5989 274.334 -36.3498 -92.5602 64.4783 -286.362 PRESSAVG: 20500 -2.39809 -61.9253 9.39176 -61.9253 14.6549 -9.35148 9.39176 -9.35148 14.7044 GPRESSAVG: 20500 -0.349026 -62.1887 10.787 -63.4833 14.0425 -9.55563 6.02329 -7.92001 15.1805 TIMING: 20500 CPU: 176.906, 0.00853383/step Wall: 176.906, 0.00853383/step, 0.188455 hours remaining, 3790.339844 MB of memory in use. ENERGY: 20500 1863.6225 10381.7371 6985.2498 86.6530 -67835.8621 -625.8619 0.0000 0.0000 21911.6121 -27232.8496 309.6441 -49144.4617 -27094.2831 310.7665 -5.3212 17.9541 310163.3429 8.9871 9.6246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 182.138 LDB: ============== END OF LOAD BALANCING =============== 182.138 LDB: =============== DONE WITH MIGRATION ================ 182.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 182.476 LDB: Largest compute 142 load 0.039165 is 13.2% of average load 0.296326 LDB: Average compute 0.010202 is 3.4% of average load 0.296326 LDB: TIME 182.479 LOAD: AVG 0.296326 MAX 0.323564 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.34 MB LDB: TIME 182.481 LOAD: AVG 0.296326 MAX 0.323564 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3790.34 MB LDB: TIME 182.488 LOAD: AVG 0.296326 MAX 0.312585 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3790.34 MB LDB: ============== END OF LOAD BALANCING =============== 182.491 LDB: =============== DONE WITH MIGRATION ================ 182.493 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 -165.408 -158.147 141.159 -158.147 455.535 -428.072 141.159 -428.072 13.8426 GPRESSURE: 21000 -237.858 -156.912 249.58 -217.356 481.122 -283.767 -17.4023 -572.685 72.6022 PRESSAVG: 21000 -12.7341 -94.6185 31.3955 -94.6185 14.0585 42.018 31.3955 42.018 1.15697 GPRESSAVG: 21000 -12.6934 -93.6467 30.2937 -94.6132 15.0397 42.4326 32.7066 41.2066 1.98353 TIMING: 21000 CPU: 181.205, 0.00859757/step Wall: 181.205, 0.00859757/step, 0.188669 hours remaining, 3790.339844 MB of memory in use. ENERGY: 21000 1883.4992 10335.1084 6957.1196 79.9850 -67981.0807 -571.5485 0.0000 0.0000 21964.6957 -27332.2213 310.3942 -49296.9170 -27213.0899 311.5454 101.3233 105.2888 309709.3493 0.8271 1.4433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 673.469 136.563 -133.8 136.563 37.2028 -439.901 -133.8 -439.901 -93.6349 GPRESSURE: 21500 726.879 35.6126 -172.725 24.5461 -39.9527 -279.932 -32.8095 -435.15 -12.234 PRESSAVG: 21500 16.6692 -69.0624 80.6909 -69.0624 21.8142 -18.9888 80.6909 -18.9888 10.8503 GPRESSAVG: 21500 18.9645 -68.2988 82.8026 -68.9265 21.945 -19.8036 78.6491 -18.9748 10.2679 TIMING: 21500 CPU: 185.457, 0.00850462/step Wall: 185.457, 0.00850462/step, 0.185448 hours remaining, 3790.339844 MB of memory in use. ENERGY: 21500 1861.1372 10322.3073 6914.3112 72.1636 -67887.0336 -600.1116 0.0000 0.0000 21827.5195 -27489.7065 308.4557 -49317.2259 -27343.9249 309.0615 205.6791 224.8973 310192.9789 16.4446 17.0591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22000 TO 310 KELVIN. PRESSURE: 22000 -539.555 349.252 127.048 349.252 -547.375 122.778 127.048 122.778 -620.849 GPRESSURE: 22000 -489.84 266.95 69.5031 246.732 -620.848 195.879 268.646 184.143 -591.244 PRESSAVG: 22000 11.5863 -66.7561 76.0463 -66.7561 21.1092 -25.436 76.0463 -25.436 -8.85023 GPRESSAVG: 22000 10.5716 -66.3753 75.8437 -68.7209 20.626 -26.5592 77.7752 -26.1364 -8.65706 TIMING: 22000 CPU: 189.75, 0.00858521/step Wall: 189.75, 0.00858522/step, 0.186013 hours remaining, 3796.339844 MB of memory in use. ENERGY: 22000 1904.6542 10284.1405 6939.3027 74.3810 -67547.5550 -913.2768 0.0000 0.0000 21760.2900 -27498.0633 307.5056 -49258.3533 -27440.1371 309.8021 -569.2596 -567.3107 311527.7017 7.9484 7.5135 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 360.096 -230.286 -42.6616 -230.286 473.95 291.25 -42.6616 291.25 169.871 GPRESSURE: 22500 383.996 -342.449 -88.5368 -282.66 363.413 322.779 69.1473 127.057 298.882 PRESSAVG: 22500 -8.54611 5.1445 29.5935 5.1445 24.5443 -5.34915 29.5935 -5.34915 13.7101 GPRESSAVG: 22500 -9.4444 3.79829 29.8147 3.92059 24.5036 -5.26153 28.1275 -5.05774 13.7462 TIMING: 22500 CPU: 194.078, 0.00865713/step Wall: 194.078, 0.00865713/step, 0.186369 hours remaining, 3796.339844 MB of memory in use. ENERGY: 22500 1815.2006 10294.7960 6887.5494 87.3033 -67791.9582 -567.9351 0.0000 0.0000 21716.1891 -27558.8549 306.8824 -49275.0440 -27491.5052 309.1730 334.6389 348.7638 310455.6259 9.9027 9.6018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 195.894 LDB: ============== END OF LOAD BALANCING =============== 195.894 LDB: =============== DONE WITH MIGRATION ================ 195.895 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 196.239 LDB: Largest compute 2966 load 0.040839 is 13.8% of average load 0.296853 LDB: Average compute 0.010211 is 3.4% of average load 0.296853 LDB: TIME 196.242 LOAD: AVG 0.296853 MAX 0.332078 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.34 MB LDB: TIME 196.244 LOAD: AVG 0.296853 MAX 0.332078 PROXIES: TOTAL 1114 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.34 MB LDB: TIME 196.249 LOAD: AVG 0.296853 MAX 0.312971 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.34 MB LDB: ============== END OF LOAD BALANCING =============== 196.252 LDB: =============== DONE WITH MIGRATION ================ 196.254 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 -315.673 332.644 215.342 332.644 -404.966 -353.388 215.342 -353.388 -320.158 GPRESSURE: 23000 -262.476 141.861 309.362 387.63 -378.834 -368.035 213.462 -136.442 -404.981 PRESSAVG: 23000 6.76955 -32.6177 -16.3774 -32.6177 -10.4413 9.0889 -16.3774 9.0889 -7.71035 GPRESSAVG: 23000 7.09203 -29.3354 -15.2916 -33.3972 -11.675 9.17536 -15.1039 10.4452 -6.91685 TIMING: 23000 CPU: 198.377, 0.00859809/step Wall: 198.377, 0.00859809/step, 0.183904 hours remaining, 3796.339844 MB of memory in use. ENERGY: 23000 1817.3278 10253.1288 6860.1174 78.8530 -67896.2467 -601.2796 0.0000 0.0000 21876.1103 -27611.9890 309.1424 -49488.0993 -27424.1140 308.0515 -346.9321 -348.7640 310903.4328 -3.7940 -3.8333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 521.544 281.774 -465.887 281.774 353.799 -22.4024 -465.887 -22.4024 363.238 GPRESSURE: 23500 442.447 199.822 -397.914 248.23 412.972 -54.6972 -388.629 30.8518 368.056 PRESSAVG: 23500 5.1093 -31.664 22.6164 -31.664 -3.2755 -38.4594 22.6164 -38.4594 6.35544 GPRESSAVG: 23500 4.63177 -30.7385 22.7165 -29.0457 -5.32217 -36.7773 24.4322 -39.9373 6.54493 TIMING: 23500 CPU: 202.644, 0.00853446/step Wall: 202.644, 0.00853446/step, 0.181357 hours remaining, 3796.339844 MB of memory in use. ENERGY: 23500 1914.7153 10294.7492 6896.7296 86.4542 -67684.5123 -667.6143 0.0000 0.0000 21749.7667 -27409.7115 307.3569 -49159.4782 -27250.7355 309.1424 412.8607 407.8248 309863.1708 2.7297 1.9515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 -128.357 -85.5956 -59.2087 -85.5956 -41.477 -85.3787 -59.2087 -85.3787 82.9238 GPRESSURE: 24000 -6.21968 -190.318 -3.61084 -67.0535 18.479 -146.693 -235.843 -203.978 -41.5218 PRESSAVG: 24000 0.66814 -5.93861 30.7289 -5.93861 0.974586 14.6734 30.7289 14.6734 -3.38634 GPRESSAVG: 24000 0.332669 -7.62238 32.0186 -4.57536 1.31484 16.0707 30.8257 13.861 -1.92477 TIMING: 24000 CPU: 206.939, 0.00858993/step Wall: 206.939, 0.00858993/step, 0.181343 hours remaining, 3796.339844 MB of memory in use. ENERGY: 24000 1893.3020 10345.1507 6886.3307 79.3161 -67809.5085 -615.2332 0.0000 0.0000 21751.7757 -27468.8665 307.3853 -49220.6421 -27256.1677 309.8618 -28.9701 -9.7541 309912.7600 -0.5812 -0.0924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 209.64 LDB: ============== END OF LOAD BALANCING =============== 209.64 LDB: =============== DONE WITH MIGRATION ================ 209.641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 209.987 LDB: Largest compute 159 load 0.039305 is 13.2% of average load 0.298220 LDB: Average compute 0.010243 is 3.4% of average load 0.298220 LDB: TIME 209.989 LOAD: AVG 0.29822 MAX 0.333464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.34 MB LDB: TIME 209.992 LOAD: AVG 0.29822 MAX 0.333464 PROXIES: TOTAL 1112 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.34 MB LDB: TIME 209.998 LOAD: AVG 0.29822 MAX 0.314539 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.34 MB LDB: ============== END OF LOAD BALANCING =============== 210.001 LDB: =============== DONE WITH MIGRATION ================ 210.004 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 58.8249 -93.4995 133.032 -93.4995 492.704 493.678 133.032 493.678 520.812 GPRESSURE: 24500 80.9467 -71.7798 82.2454 -293.642 410.143 610.937 348.338 179.226 612.995 PRESSAVG: 24500 -10.0091 30.3159 13.5023 30.3159 2.34787 -31.2504 13.5023 -31.2504 12.9817 GPRESSAVG: 24500 -8.98103 30.307 15.265 30.5443 4.12079 -29.8601 13.5361 -34.3068 13.4888 TIMING: 24500 CPU: 211.262, 0.00864545/step Wall: 211.262, 0.00864545/step, 0.181314 hours remaining, 3796.339844 MB of memory in use. ENERGY: 24500 1836.3398 10291.8186 6852.6451 67.6299 -68090.3545 -455.8979 0.0000 0.0000 21754.0444 -27743.7745 307.4174 -49497.8189 -27595.7843 308.5397 357.4467 368.0282 309645.0183 1.7735 2.8762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 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 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 -677.434 -83.0956 -285.524 -83.0956 137.843 0.0241169 -285.524 0.0241169 -124.789 GPRESSURE: 25000 -695.05 -85.8605 -124.062 -25.45 201.964 28.8428 -220.422 86.4664 -83.5038 PRESSAVG: 25000 -6.83149 60.9737 82.5896 60.9737 -0.708379 -7.92307 82.5896 -7.92307 -1.44982 GPRESSAVG: 25000 -4.25901 60.3155 84.8417 60.444 -1.2342 -7.06052 81.823 -7.27365 -1.89285 TIMING: 25000 CPU: 215.554, 0.00858305/step Wall: 215.554, 0.00858305/step, 0.178814 hours remaining, 3796.339844 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 1887.9801 10367.5761 6913.2195 74.4025 -67825.5573 -718.7828 0.0000 0.0000 22001.2026 -27299.9594 310.9101 -49301.1620 -27012.1473 308.4074 -221.4598 -192.1965 309673.7859 -2.9966 -2.4620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 -601.251 158.701 -16.6949 158.701 -68.5411 607.295 -16.6949 607.295 420.399 GPRESSURE: 25500 -524.117 131.006 121.696 -32.5592 -111.333 500.647 -141.424 529.059 411.252 PRESSAVG: 25500 0.659033 27.3965 29.3187 27.3965 -11.9686 50.8084 29.3187 50.8084 -2.15932 GPRESSAVG: 25500 -0.820276 27.4167 30.3426 25.5131 -12.9829 49.8766 28.5031 51.1702 -2.09621 TIMING: 25500 CPU: 219.82, 0.00853336/step Wall: 219.82, 0.00853336/step, 0.176593 hours remaining, 3796.339844 MB of memory in use. ENERGY: 25500 1849.0832 10256.3397 6867.2873 81.5075 -67899.1441 -605.7647 0.0000 0.0000 21923.6853 -27527.0058 309.8147 -49450.6910 -27410.5040 309.7556 -83.1310 -74.7329 309952.6386 -4.4896 -5.2998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 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 LDB: ============= START OF LOAD BALANCING ============== 223.35 LDB: ============== END OF LOAD BALANCING =============== 223.35 LDB: =============== DONE WITH MIGRATION ================ 223.352 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 223.694 LDB: Largest compute 798 load 0.038177 is 12.8% of average load 0.297341 LDB: Average compute 0.010251 is 3.4% of average load 0.297341 LDB: TIME 223.697 LOAD: AVG 0.297341 MAX 0.326018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.34 MB LDB: TIME 223.7 LOAD: AVG 0.297341 MAX 0.326018 PROXIES: TOTAL 1110 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.34 MB LDB: TIME 223.704 LOAD: AVG 0.297341 MAX 0.313425 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.34 MB LDB: ============== END OF LOAD BALANCING =============== 223.707 LDB: =============== DONE WITH MIGRATION ================ 223.709 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 134.318 -171.06 512.79 -171.06 116.741 329.89 512.79 329.89 -408.146 GPRESSURE: 26000 31.5445 -76.5579 495.943 -90.2762 49.3205 239.362 308.493 462.821 -183.511 PRESSAVG: 26000 10.0495 65.9121 72.2034 65.9121 13.8575 21.4889 72.2034 21.4889 -17.2999 GPRESSAVG: 26000 10.2365 65.1367 71.7978 66.1264 14.7621 23.2632 73.5529 19.3727 -17.7026 TIMING: 26000 CPU: 224.121, 0.00860209/step Wall: 224.121, 0.00860209/step, 0.176821 hours remaining, 3796.339844 MB of memory in use. ENERGY: 26000 1849.6259 10322.0907 6867.8663 91.1843 -67546.8252 -658.6164 0.0000 0.0000 21790.7904 -27283.8842 307.9367 -49074.6746 -27108.4441 309.1698 -52.3624 -34.2154 311037.9276 2.2024 2.4320 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 341.57 -68.6987 -12.8254 -68.6987 -633.016 234.433 -12.8254 234.433 314.829 GPRESSURE: 26500 332.742 -177.456 68.2214 -125.595 -559.885 440.059 57.7197 96.0001 344.194 PRESSAVG: 26500 13.6182 -2.50614 51.312 -2.50614 0.231993 38.8806 51.312 38.8806 -8.40646 GPRESSAVG: 26500 14.6247 -2.99454 53.6607 -2.64755 0.821754 37.4063 51.5771 37.3873 -8.43381 TIMING: 26500 CPU: 228.381, 0.00851963/step Wall: 228.381, 0.00851963/step, 0.173942 hours remaining, 3796.339844 MB of memory in use. ENERGY: 26500 1862.6303 10314.0187 6912.2666 79.9217 -67869.3134 -523.1011 0.0000 0.0000 22028.3149 -27195.2622 311.2932 -49223.5772 -26963.8601 309.7126 7.7946 39.0169 309862.5771 1.8146 2.3376 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 635.852 327.095 303.558 327.095 645.313 -63.9767 303.558 -63.9767 -326.811 GPRESSURE: 27000 700.781 142.244 331.092 357.16 686.542 -119.48 340.918 -11.6128 -320.262 PRESSAVG: 27000 5.28756 9.04649 61.4913 9.04649 -4.05595 15.5387 61.4913 15.5387 8.07534 GPRESSAVG: 27000 5.30149 10.4251 60.5305 9.92899 -6.57803 13.6564 60.0435 14.3229 8.68333 TIMING: 27000 CPU: 232.65, 0.00853846/step Wall: 232.65, 0.00853846/step, 0.173141 hours remaining, 3796.339844 MB of memory in use. ENERGY: 27000 1861.6671 10373.8107 6976.9393 84.9486 -67927.1209 -669.6089 0.0000 0.0000 21956.9082 -27342.4559 310.2842 -49299.3641 -27174.1843 310.5807 318.1182 355.6869 310699.6616 3.1023 2.4689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 236.998 LDB: ============== END OF LOAD BALANCING =============== 236.998 LDB: =============== DONE WITH MIGRATION ================ 236.999 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 237.341 LDB: Largest compute 996 load 0.040998 is 13.8% of average load 0.297925 LDB: Average compute 0.010234 is 3.4% of average load 0.297925 LDB: TIME 237.344 LOAD: AVG 0.297925 MAX 0.331749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.34 MB LDB: TIME 237.346 LOAD: AVG 0.297925 MAX 0.331749 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.34 MB LDB: TIME 237.349 LOAD: AVG 0.297925 MAX 0.314238 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3796.34 MB LDB: ============== END OF LOAD BALANCING =============== 237.352 LDB: =============== DONE WITH MIGRATION ================ 237.354 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 219.741 -183.135 -31.8041 -183.135 58.7648 260.19 -31.8041 260.19 58.4594 GPRESSURE: 27500 270.36 -264.393 -74.1167 -141.655 11.9636 260.336 104.201 140.322 158.428 PRESSAVG: 27500 2.93558 45.1112 73.403 45.1112 12.0674 27.315 73.403 27.315 9.03361 GPRESSAVG: 27500 3.07765 44.6805 75.4772 47.2451 10.3621 26.2159 73.0598 27.3941 9.45321 TIMING: 27500 CPU: 236.909, 0.00851698/step Wall: 236.909, 0.00851698/step, 0.171523 hours remaining, 3796.339844 MB of memory in use. ENERGY: 27500 1828.0291 10388.8974 6979.5975 81.9291 -67926.6222 -490.3865 0.0000 0.0000 21933.5248 -27205.0309 309.9537 -49138.5557 -26960.5194 309.1716 112.3216 146.9172 310466.3072 8.0122 7.6310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 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 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 -371.926 424.069 238.364 424.069 263.593 -40.6604 238.364 -40.6604 -62.4537 GPRESSURE: 28000 -302.517 451.749 401.932 388.084 263.906 -222.008 191.436 9.88504 -39.5645 PRESSAVG: 28000 -6.05421 11.1467 83.8521 11.1467 1.52204 53.5734 83.8521 53.5734 -4.48653 GPRESSAVG: 28000 -4.61606 11.0285 85.8346 11.4499 0.0414683 52.7134 83.1871 53.2782 -3.6137 TIMING: 28000 CPU: 241.227, 0.00863673/step Wall: 241.227, 0.00863673/step, 0.172735 hours remaining, 3796.339844 MB of memory in use. ENERGY: 28000 1932.3676 10477.3616 6897.5308 96.0485 -67708.6724 -720.4078 0.0000 0.0000 21931.0700 -27094.7016 309.9190 -49025.7716 -26852.1913 310.9427 -56.9288 -26.0585 310412.8742 -3.0062 -2.7294 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 779.782 -189.864 -293.22 -189.864 550.808 313.179 -293.22 313.179 843.131 GPRESSURE: 28500 918.808 -13.0849 -87.4591 -192.864 515.096 231.553 -81.1916 232.94 823.668 PRESSAVG: 28500 3.35807 -22.8061 -4.57275 -22.8061 1.9736 31.1794 -4.57275 31.1794 -8.42599 GPRESSAVG: 28500 1.98067 -23.2814 -1.34377 -21.2053 -0.240396 30.2214 -5.49542 29.5518 -8.04691 TIMING: 28500 CPU: 245.537, 0.00861916/step Wall: 245.537, 0.00861916/step, 0.171186 hours remaining, 3808.339844 MB of memory in use. ENERGY: 28500 1853.9002 10357.3297 6950.4456 79.8751 -67830.9232 -601.7938 0.0000 0.0000 21907.2222 -27283.9442 309.5820 -49191.1664 -27172.0499 311.6336 724.5736 752.5243 308881.3576 -1.0314 -2.1022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 250.778 LDB: ============== END OF LOAD BALANCING =============== 250.778 LDB: =============== DONE WITH MIGRATION ================ 250.779 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 251.12 LDB: Largest compute 996 load 0.040240 is 13.5% of average load 0.297666 LDB: Average compute 0.010240 is 3.4% of average load 0.297666 LDB: TIME 251.124 LOAD: AVG 0.297666 MAX 0.325309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 251.125 LOAD: AVG 0.297666 MAX 0.325309 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: TIME 251.13 LOAD: AVG 0.297666 MAX 0.313989 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 251.132 LDB: =============== DONE WITH MIGRATION ================ 251.135 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 -368.449 132.357 371.161 132.357 -54.5941 55.532 371.161 55.532 546.394 GPRESSURE: 29000 -337.757 83.1837 339.113 158.442 -26.6436 67.6213 107.508 -167.863 542.675 PRESSAVG: 29000 25.5664 -51.6219 65.5127 -51.6219 13.7081 -29.7059 65.5127 -29.7059 9.11378 GPRESSAVG: 29000 26.1023 -51.2692 64.0733 -51.0359 13.3268 -31.4376 64.8238 -28.932 9.72063 TIMING: 29000 CPU: 249.848, 0.00862176/step Wall: 249.848, 0.00862176/step, 0.17004 hours remaining, 3808.339844 MB of memory in use. ENERGY: 29000 1885.3304 10364.6449 6915.6409 83.7371 -67634.0852 -864.5418 0.0000 0.0000 21893.1211 -27356.1526 309.3827 -49249.2737 -27110.8956 310.4748 41.1170 59.4249 309395.4385 16.1294 16.3832 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 -405.729 -227.344 -362.577 -227.344 -189.135 -173.901 -362.577 -173.901 25.1283 GPRESSURE: 29500 -485.737 -171.503 -326.923 -113.907 -9.02046 -206.753 -472.334 -184.842 -32.599 PRESSAVG: 29500 -0.346768 -15.6529 18.34 -15.6529 4.55264 20.2291 18.34 20.2291 -0.927069 GPRESSAVG: 29500 0.0745744 -16.6067 16.8084 -16.2101 5.55497 19.8239 18.4709 23.2337 -0.0919809 TIMING: 29500 CPU: 254.139, 0.00858188/step Wall: 254.139, 0.00858188/step, 0.168062 hours remaining, 3808.339844 MB of memory in use. ENERGY: 29500 1889.7130 10197.5725 6913.2340 75.4501 -67767.0315 -813.9632 0.0000 0.0000 21894.9294 -27610.0957 309.4083 -49505.0251 -27471.3077 309.7439 -189.9117 -175.7855 310199.0767 1.0929 1.8459 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 -203.536 124.981 110.405 124.981 282.747 -73.4061 110.405 -73.4061 -147.148 GPRESSURE: 30000 -258.168 89.9204 117.767 137.008 379.009 -59.9212 210.049 -21.2821 -112.657 PRESSAVG: 30000 10.2921 -41.3394 31.244 -41.3394 -0.7502 -0.422372 31.244 -0.422372 9.19121 GPRESSAVG: 30000 11.3532 -40.4465 31.5785 -40.848 1.01951 1.92116 30.8215 -1.12242 7.21342 TIMING: 30000 CPU: 258.423, 0.00856952/step Wall: 258.423, 0.00856952/step, 0.16663 hours remaining, 3808.339844 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 1855.7023 10378.1056 6922.5250 75.6647 -67742.9370 -714.5962 0.0000 0.0000 21882.9742 -27342.5614 309.2394 -49225.5356 -27140.5394 309.1754 -22.6455 2.7282 311379.3793 6.2444 6.5287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 108.368 -230.008 -260.009 -230.008 -664.714 -5.36737 -260.009 -5.36737 -123.901 GPRESSURE: 30500 103.828 1.41106 -183.711 -224.819 -536.504 -23.6458 -228.007 74.2431 -128.159 PRESSAVG: 30500 -2.21025 -97.5092 -21.1769 -97.5092 2.24668 -30.3818 -21.1769 -30.3818 -0.463908 GPRESSAVG: 30500 -1.9983 -99.0758 -19.7542 -97.4479 1.68856 -28.2327 -24.5106 -31.5046 -1.91496 TIMING: 30500 CPU: 262.688, 0.00852824/step Wall: 262.688, 0.00852824/step, 0.164642 hours remaining, 3808.339844 MB of memory in use. ENERGY: 30500 1875.3369 10442.6483 6940.5600 69.9722 -67797.7603 -616.5166 0.0000 0.0000 21980.6319 -27105.1277 310.6194 -49085.7595 -26713.7758 309.3901 -226.7489 -186.9451 311928.8156 -0.1425 -0.7416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 264.509 LDB: ============== END OF LOAD BALANCING =============== 264.509 LDB: =============== DONE WITH MIGRATION ================ 264.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 264.849 LDB: Largest compute 996 load 0.039948 is 13.5% of average load 0.296268 LDB: Average compute 0.010186 is 3.4% of average load 0.296268 LDB: TIME 264.852 LOAD: AVG 0.296268 MAX 0.327826 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 264.854 LOAD: AVG 0.296268 MAX 0.327826 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: TIME 264.858 LOAD: AVG 0.296268 MAX 0.312528 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 264.861 LDB: =============== DONE WITH MIGRATION ================ 264.864 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 31000 TO 310 KELVIN. PRESSURE: 31000 245.558 -196.506 215.741 -196.506 -149.918 612.045 215.741 612.045 -289.76 GPRESSURE: 31000 299.769 -148.824 158.748 -111.53 -86.2024 740.925 261.014 484.028 -372.406 PRESSAVG: 31000 -2.94035 -85.0993 17.5056 -85.0993 -1.48786 -70.7423 17.5056 -70.7423 4.92114 GPRESSAVG: 31000 -3.43184 -83.6697 17.5159 -82.3428 -0.0345419 -72.6655 16.9614 -73.8788 3.63163 TIMING: 31000 CPU: 266.991, 0.0086068/step Wall: 266.991, 0.0086068/step, 0.164964 hours remaining, 3808.339844 MB of memory in use. ENERGY: 31000 1858.9792 10547.9452 6944.7379 77.9306 -67774.7234 -834.7301 0.0000 0.0000 21991.9907 -27187.8700 310.7799 -49179.8607 -27080.6952 311.1285 -64.7066 -52.9465 309881.2359 0.1643 0.0551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 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 31500 TO 310 KELVIN. PRESSURE: 31500 -224.267 -76.8144 -113.81 -76.8144 -293.832 -590.108 -113.81 -590.108 925.976 GPRESSURE: 31500 -90.4512 -68.3847 -169.559 -61.3961 -246.526 -619.564 -145.532 -326.261 793.23 PRESSAVG: 31500 -7.71087 -68.8871 1.57536 -68.8871 -0.401461 -55.5194 1.57536 -55.5194 -8.25641 GPRESSAVG: 31500 -7.14151 -69.3401 1.10981 -66.9034 -2.19191 -53.9514 3.03889 -54.7067 -6.89295 TIMING: 31500 CPU: 271.286, 0.00859055/step Wall: 271.286, 0.00859055/step, 0.163459 hours remaining, 3808.339844 MB of memory in use. ENERGY: 31500 1830.2910 10218.8403 6941.9118 74.9017 -67669.7448 -741.6664 0.0000 0.0000 21783.7860 -27561.6804 307.8377 -49345.4665 -27447.5307 309.2980 135.9591 152.0846 311479.2795 -5.4562 -5.4088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 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 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 -299.115 244.693 -129.621 244.693 269.907 55.6008 -129.621 55.6008 -420.017 GPRESSURE: 32000 -313.721 311.022 -180.479 16.6713 308.253 87.4647 44.8395 104.751 -444.457 PRESSAVG: 32000 -7.05541 -3.87256 15.3232 -3.87256 4.63683 -75.3417 15.3232 -75.3417 6.24041 GPRESSAVG: 32000 -6.51455 -2.43924 14.6111 -4.19783 2.3169 -74.5547 16.0734 -76.4609 5.2468 TIMING: 32000 CPU: 275.918, 0.00926424/step Wall: 275.918, 0.00926424/step, 0.174991 hours remaining, 3808.339844 MB of memory in use. ENERGY: 32000 1885.6021 10290.2407 6919.9545 81.6703 -67878.1269 -700.7348 0.0000 0.0000 22094.6650 -27306.7291 312.2309 -49401.3941 -26980.0143 308.6481 -149.7416 -149.9750 311774.8818 1.2739 0.3497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 278.576 LDB: ============== END OF LOAD BALANCING =============== 278.576 LDB: =============== DONE WITH MIGRATION ================ 278.577 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 278.914 LDB: Largest compute 142 load 0.039984 is 13.5% of average load 0.295420 LDB: Average compute 0.010178 is 3.4% of average load 0.295420 LDB: TIME 278.917 LOAD: AVG 0.29542 MAX 0.326863 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 278.92 LOAD: AVG 0.29542 MAX 0.326863 PROXIES: TOTAL 1109 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: TIME 278.924 LOAD: AVG 0.29542 MAX 0.311612 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 278.927 LDB: =============== DONE WITH MIGRATION ================ 278.929 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 -96.1271 -467.661 -432.134 -467.661 -517.134 94.2938 -432.134 94.2938 -430.013 GPRESSURE: 32500 -98.487 -306.586 -353.358 -374.722 -479.862 203.329 -275.133 162.642 -334.392 PRESSAVG: 32500 -18.2142 -37.2747 24.0945 -37.2747 8.76118 -119.475 24.0945 -119.475 -6.0673 GPRESSAVG: 32500 -18.2727 -36.4102 24.7324 -35.7959 8.00582 -118.062 23.1005 -119.406 -5.97903 TIMING: 32500 CPU: 280.17, 0.00850283/step Wall: 280.17, 0.00850283/step, 0.159428 hours remaining, 3808.339844 MB of memory in use. ENERGY: 32500 1906.3012 10449.7703 6917.9017 83.1243 -68094.8994 -443.6025 0.0000 0.0000 21828.0062 -27353.3982 308.4626 -49181.4044 -27187.2238 309.4681 -347.7583 -304.2468 310673.4078 -5.1734 -5.4153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 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 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 -420.755 28.7842 352.353 28.7842 370.789 -428.004 352.353 -428.004 232.289 GPRESSURE: 33000 -303.716 89.0463 259.546 78.4205 123.375 -483.008 377.762 -491.074 383.538 PRESSAVG: 33000 3.7141 -18.5856 -12.204 -18.5856 -5.63022 -53.0806 -12.204 -53.0806 4.66725 GPRESSAVG: 33000 5.31251 -20.2432 -12.5592 -17.6626 -6.54378 -53.7082 -13.2794 -54.7503 3.71081 TIMING: 33000 CPU: 284.419, 0.00849853/step Wall: 284.419, 0.00849853/step, 0.158167 hours remaining, 3808.339844 MB of memory in use. ENERGY: 33000 1878.7688 10361.5364 6897.2604 81.3830 -67876.9652 -568.2804 0.0000 0.0000 21864.5226 -27361.7742 308.9786 -49226.2969 -27139.8400 309.8528 60.7744 67.7323 311176.6861 0.9170 0.8265 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 307.947 193.745 -36.3619 193.745 -46.1051 -139.124 -36.3619 -139.124 -296.995 GPRESSURE: 33500 309.549 413.882 -14.2414 22.1137 -80.0206 -319.476 -13.459 113.335 -193.719 PRESSAVG: 33500 4.80183 9.64298 12.2935 9.64298 -2.7433 27.0488 12.2935 27.0488 -0.382675 GPRESSAVG: 33500 4.34051 10.5261 12.9082 8.1421 -2.78058 27.7407 11.729 26.5305 0.358678 TIMING: 33500 CPU: 288.651, 0.00846387/step Wall: 288.651, 0.00846387/step, 0.156347 hours remaining, 3808.339844 MB of memory in use. ENERGY: 33500 1981.1256 10418.4853 6892.8961 87.3280 -67707.7456 -757.2273 0.0000 0.0000 22045.7660 -27039.3720 311.5399 -49085.1379 -26858.8115 310.1954 -11.7176 11.9365 311081.7794 0.5586 0.6395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 292.152 LDB: ============== END OF LOAD BALANCING =============== 292.152 LDB: =============== DONE WITH MIGRATION ================ 292.153 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 292.49 LDB: Largest compute 656 load 0.038070 is 12.9% of average load 0.296224 LDB: Average compute 0.010194 is 3.4% of average load 0.296224 LDB: TIME 292.493 LOAD: AVG 0.296224 MAX 0.326552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 292.495 LOAD: AVG 0.296224 MAX 0.326552 PROXIES: TOTAL 1108 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: TIME 292.5 LOAD: AVG 0.296224 MAX 0.312484 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 292.502 LDB: =============== DONE WITH MIGRATION ================ 292.505 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 -494.129 137.371 225.263 137.371 -568.467 128.945 225.263 128.945 -22.9023 GPRESSURE: 34000 -400.935 153.927 254.155 166.501 -703.569 -140.887 568.561 51.2874 115.996 PRESSAVG: 34000 13.058 3.99637 26.639 3.99637 10.3668 -16.1315 26.639 -16.1315 4.6097 GPRESSAVG: 34000 13.1039 3.73154 25.8668 3.95857 9.70606 -14.4171 27.3358 -17.2953 5.23683 TIMING: 34000 CPU: 292.893, 0.00848445/step Wall: 292.893, 0.00848445/step, 0.155548 hours remaining, 3808.339844 MB of memory in use. ENERGY: 34000 1871.2155 10441.5660 6932.0979 77.2021 -67871.6619 -649.2461 0.0000 0.0000 22070.8907 -27127.9357 311.8949 -49198.8264 -26879.2898 311.5714 -361.8328 -329.5027 311515.5722 9.3448 9.3489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 -446.814 312.061 80.2007 312.061 -342.271 129.667 80.2007 129.667 413.102 GPRESSURE: 34500 -201.972 120.798 157.845 174.629 -415.163 36.8796 43.1742 71.1291 246.381 PRESSAVG: 34500 18.9189 0.616388 99.1486 0.616388 2.61404 15.2562 99.1486 15.2562 1.60116 GPRESSAVG: 34500 16.7247 -0.0983155 98.3485 2.81053 5.37043 15.6288 97.9775 14.5001 4.92516 TIMING: 34500 CPU: 297.148, 0.00850903/step Wall: 297.148, 0.00850903/step, 0.154817 hours remaining, 3808.339844 MB of memory in use. ENERGY: 34500 1889.7023 10347.5511 6861.1282 84.1091 -67711.7579 -728.9765 0.0000 0.0000 21959.4294 -27298.8143 310.3198 -49258.2437 -27152.9763 310.5996 -125.3274 -123.5848 311499.4173 7.7114 9.0068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 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 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 -73.6762 163.157 374.296 163.157 -629.89 -259.96 374.296 -259.96 -249.432 GPRESSURE: 35000 -106.885 -78.5196 457.703 26.1704 -516.499 -246.747 384.744 -120.508 -329.688 PRESSAVG: 35000 -21.2061 7.25593 48.0509 7.25593 -2.02373 -32.2829 48.0509 -32.2829 9.90039 GPRESSAVG: 35000 -22.0383 7.12528 50.1151 9.81866 -2.26323 -30.4672 47.2529 -31.6437 8.24712 TIMING: 35000 CPU: 301.41, 0.00852388/step Wall: 301.41, 0.00852388/step, 0.153903 hours remaining, 3808.339844 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 1944.8948 10363.6824 6991.2342 81.2275 -67640.9217 -797.9613 0.0000 0.0000 21918.2798 -27139.5643 309.7383 -49057.8441 -26890.7326 310.0551 -317.6658 -317.6906 311119.2834 -4.4431 -5.3515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 305.778 LDB: ============== END OF LOAD BALANCING =============== 305.778 LDB: =============== DONE WITH MIGRATION ================ 305.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 306.122 LDB: Largest compute 3226 load 0.037798 is 12.7% of average load 0.296459 LDB: Average compute 0.010235 is 3.5% of average load 0.296459 LDB: TIME 306.125 LOAD: AVG 0.296459 MAX 0.324909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 306.128 LOAD: AVG 0.296459 MAX 0.324909 PROXIES: TOTAL 1111 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: TIME 306.131 LOAD: AVG 0.296459 MAX 0.312632 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 306.133 LDB: =============== DONE WITH MIGRATION ================ 306.136 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 388.663 7.00188 -113.953 7.00188 -551.555 -242.06 -113.953 -242.06 -318.532 GPRESSURE: 35500 397.013 -213.499 -235.45 -10.221 -494.709 -349.681 -69.1392 -280.065 -346.573 PRESSAVG: 35500 6.60197 -21.0864 8.5002 -21.0864 10.6221 -51.9067 8.5002 -51.9067 -0.309767 GPRESSAVG: 35500 7.52257 -22.3766 8.57793 -19.4364 10.6603 -52.4729 10.7761 -51.1909 -0.403552 TIMING: 35500 CPU: 305.693, 0.00856669/step Wall: 305.693, 0.0085667/step, 0.153487 hours remaining, 3808.339844 MB of memory in use. ENERGY: 35500 1896.5951 10335.0313 6880.9920 89.5758 -67838.6210 -618.8095 0.0000 0.0000 22001.0960 -27254.1404 310.9086 -49255.2363 -27105.2604 310.2557 -160.4747 -148.0895 310272.9969 5.6381 5.9264 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 321.941 -103.897 94.9892 -103.897 26.6639 324.495 94.9892 324.495 -654.556 GPRESSURE: 36000 249.836 -147.171 172.812 -314.533 56.2512 187.734 67.423 414.24 -545.478 PRESSAVG: 36000 -2.19279 -18.2051 -34.737 -18.2051 -2.9203 25.0176 -34.737 25.0176 15.6638 GPRESSAVG: 36000 -2.88595 -20.0665 -35.2139 -18.1825 -2.4136 27.2555 -36.35 27.6972 14.8272 TIMING: 36000 CPU: 309.935, 0.00848412/step Wall: 309.935, 0.00848412/step, 0.150829 hours remaining, 3808.339844 MB of memory in use. ENERGY: 36000 1855.5626 10265.8585 6874.7977 74.6941 -67760.9763 -595.1610 0.0000 0.0000 21900.9507 -27384.2737 309.4934 -49285.2245 -27147.4353 309.8355 -101.9835 -79.7970 311582.0297 3.5169 3.1759 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 -33.5741 83.9514 264.183 83.9514 77.7002 101.81 264.183 101.81 -246.46 GPRESSURE: 36500 12.3463 94.0327 253.572 -2.40588 5.17583 11.3346 235.681 15.1224 -198.539 PRESSAVG: 36500 5.40843 16.8081 21.2169 16.8081 10.361 -2.29498 21.2169 -2.29498 -8.54187 GPRESSAVG: 36500 5.27582 15.7366 20.5446 17.4466 9.42453 -2.70288 19.1792 -1.33327 -8.92433 TIMING: 36500 CPU: 314.17, 0.00847084/step Wall: 314.17, 0.00847084/step, 0.149416 hours remaining, 3808.339844 MB of memory in use. ENERGY: 36500 1861.3496 10424.3324 6883.6143 92.2926 -68069.1139 -534.9309 0.0000 0.0000 22095.0957 -27247.3602 312.2370 -49342.4559 -27099.6821 309.9653 -67.4447 -60.3390 310937.2916 2.4092 1.9253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 319.362 LDB: ============== END OF LOAD BALANCING =============== 319.363 LDB: =============== DONE WITH MIGRATION ================ 319.364 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 319.702 LDB: Largest compute 159 load 0.038509 is 13.0% of average load 0.296721 LDB: Average compute 0.010233 is 3.4% of average load 0.296721 LDB: TIME 319.705 LOAD: AVG 0.296721 MAX 0.323438 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 319.707 LOAD: AVG 0.296721 MAX 0.323438 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: TIME 319.712 LOAD: AVG 0.296721 MAX 0.312693 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 319.714 LDB: =============== DONE WITH MIGRATION ================ 319.717 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 -996.954 -287.156 187.033 -287.156 185.618 56.7244 187.033 56.7244 -170.071 GPRESSURE: 37000 -1044.8 -67.2473 258.881 -475.445 144.659 107.831 224.511 -157.569 -94.0197 PRESSAVG: 37000 9.87403 -41.2835 43.8831 -41.2835 7.54358 -44.3915 43.8831 -44.3915 -2.26426 GPRESSAVG: 37000 9.64637 -40.7261 41.6817 -40.6081 9.62746 -42.4943 45.8536 -46.3641 -2.87861 TIMING: 37000 CPU: 318.43, 0.00852/step Wall: 318.43, 0.00852/step, 0.1491 hours remaining, 3808.339844 MB of memory in use. ENERGY: 37000 1833.1630 10282.4084 6868.1320 87.9008 -68220.7589 -477.8723 0.0000 0.0000 21821.6648 -27805.3621 308.3730 -49627.0269 -27733.6820 309.5911 -327.1355 -331.3881 310024.0226 5.0511 5.4651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 -203.361 278.274 -61.1347 278.274 -110.431 -142.789 -61.1347 -142.789 -152.765 GPRESSURE: 37500 -254.756 116.903 -164.885 290.167 -42.6697 -241.279 -144.018 -284.033 -116.234 PRESSAVG: 37500 2.09031 -12.7467 -15.5204 -12.7467 6.10084 -51.6434 -15.5204 -51.6434 4.30077 GPRESSAVG: 37500 1.22327 -13.7455 -14.7964 -13.7627 5.24659 -53.314 -15.5545 -50.3927 4.44252 TIMING: 37500 CPU: 322.683, 0.00850604/step Wall: 322.683, 0.00850604/step, 0.147674 hours remaining, 3808.339844 MB of memory in use. ENERGY: 37500 1853.6380 10260.6572 6851.2877 77.6745 -68007.2316 -537.3788 0.0000 0.0000 21755.9984 -27745.3546 307.4450 -49501.3530 -27545.1719 307.8917 -155.5187 -137.8865 310595.1103 4.1640 3.6375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38000 TO 310 KELVIN. PRESSURE: 38000 309.915 -66.8001 196.974 -66.8001 -260.707 443.258 196.974 443.258 -122.157 GPRESSURE: 38000 404.552 -153.823 73.3633 -86.3788 -231.883 506.529 220.714 123.877 -111.119 PRESSAVG: 38000 -2.11165 43.9507 15.628 43.9507 -0.910363 -17.1625 15.628 -17.1625 4.82532 GPRESSAVG: 38000 -1.66946 42.8282 13.5984 42.8567 -2.91198 -16.8399 15.6721 -17.657 4.7592 TIMING: 38000 CPU: 326.967, 0.00856671/step Wall: 326.967, 0.00856671/step, 0.147538 hours remaining, 3808.339844 MB of memory in use. ENERGY: 38000 1818.3706 10379.1600 6915.2979 85.3009 -68222.6398 -415.5683 0.0000 0.0000 22054.7005 -27385.3782 311.6661 -49440.0787 -27102.0958 308.4959 -24.3164 20.5163 311822.5354 0.6011 0.0593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 -270.831 208.075 -295.081 208.075 -326.825 93.5932 -295.081 93.5932 305.058 GPRESSURE: 38500 -365.672 376.172 -373.471 177.354 -221.603 25.7009 -80.6176 116.554 262.693 PRESSAVG: 38500 -6.65156 36.6785 71.8269 36.6785 -10.2521 34.5644 71.8269 34.5644 9.76874 GPRESSAVG: 38500 -7.55789 37.5773 69.4372 35.9485 -9.27139 35.7734 71.9462 36.8944 10.9751 TIMING: 38500 CPU: 331.205, 0.0084758/step Wall: 331.205, 0.0084758/step, 0.144795 hours remaining, 3808.339844 MB of memory in use. ENERGY: 38500 1838.9324 10534.7257 6880.6998 71.6085 -67849.8287 -566.1975 0.0000 0.0000 21807.8232 -27282.2366 308.1774 -49090.0598 -27203.5487 311.1821 -97.5326 -108.1938 310391.3873 -2.3783 -1.9514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 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 LDB: ============= START OF LOAD BALANCING ============== 333.762 LDB: ============== END OF LOAD BALANCING =============== 333.762 LDB: =============== DONE WITH MIGRATION ================ 333.764 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 334.105 LDB: Largest compute 114 load 0.036200 is 12.2% of average load 0.296187 LDB: Average compute 0.010215 is 3.4% of average load 0.296187 LDB: TIME 334.109 LOAD: AVG 0.296187 MAX 0.32708 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 334.111 LOAD: AVG 0.296187 MAX 0.32708 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: TIME 334.114 LOAD: AVG 0.296187 MAX 0.312432 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 334.117 LDB: =============== DONE WITH MIGRATION ================ 334.119 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 -192.627 -95.8186 287.782 -95.8186 114.06 -622.78 287.782 -622.78 525.477 GPRESSURE: 39000 -291.441 -348.049 381.33 -28.8819 186.918 -613.346 236.103 -619.256 642.324 PRESSAVG: 39000 20.4815 -8.67136 -34.1672 -8.67136 10.0797 46.7578 -34.1672 46.7578 4.92975 GPRESSAVG: 39000 20.777 -8.03777 -34.2678 -10.1804 8.72621 48.2206 -33.2334 48.4437 6.66992 TIMING: 39000 CPU: 336.183, 0.00995716/step Wall: 336.183, 0.00995716/step, 0.168719 hours remaining, 3808.339844 MB of memory in use. ENERGY: 39000 1842.6725 10321.7921 6917.0879 85.7881 -67895.4598 -549.9250 0.0000 0.0000 22014.5279 -27263.5163 311.0984 -49278.0442 -27141.5545 310.2174 148.9699 179.2670 310102.7910 11.8303 12.0577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 REASSIGNING VELOCITIES AT STEP 39500 TO 310 KELVIN. PRESSURE: 39500 322.859 -28.6815 -120.512 -28.6815 -78.0362 -64.0636 -120.512 -64.0636 160.974 GPRESSURE: 39500 389.82 -85.5614 -95.6322 -44.1486 -93.71 72.3597 -171.478 -129.903 226.673 PRESSAVG: 39500 -2.62784 -59.7634 10.6986 -59.7634 4.90041 -48.9236 10.6986 -48.9236 22.3696 GPRESSAVG: 39500 -2.79027 -55.9821 12.1521 -63.746 4.38378 -47.8856 12.2795 -47.9145 20.7919 TIMING: 39500 CPU: 340.396, 0.00842441/step Wall: 340.396, 0.00842441/step, 0.141577 hours remaining, 3808.339844 MB of memory in use. ENERGY: 39500 1886.0412 10211.1038 6913.7858 82.5973 -67975.7652 -541.3367 0.0000 0.0000 21979.6138 -27443.9600 310.6050 -49423.5738 -27293.7953 309.6581 135.2656 174.2610 310272.0713 8.2141 7.4618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 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 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 146.893 112.569 27.437 112.569 -341.717 278.454 27.437 278.454 163.929 GPRESSURE: 40000 -11.1461 220.116 -79.681 110.68 -130.91 139.711 58.5967 -18.4613 195.269 PRESSAVG: 40000 0.10202 -32.0826 2.39218 -32.0826 1.69817 -24.9831 2.39218 -24.9831 21.6602 GPRESSAVG: 40000 0.483697 -30.1263 1.36311 -32.2898 3.04894 -26.6227 3.87183 -23.1458 22.3832 TIMING: 40000 CPU: 344.658, 0.00852448/step Wall: 344.658, 0.00852448/step, 0.142075 hours remaining, 3808.339844 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 1858.1205 10358.9119 6906.2212 81.4849 -67940.2334 -465.7892 0.0000 0.0000 21973.1345 -27228.1497 310.5135 -49201.2842 -26952.1628 309.4277 -10.2984 17.7378 311171.0234 7.8201 8.6386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 347.317 LDB: ============== END OF LOAD BALANCING =============== 347.317 LDB: =============== DONE WITH MIGRATION ================ 347.318 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 347.657 LDB: Largest compute 1774 load 0.038354 is 13.0% of average load 0.296104 LDB: Average compute 0.010199 is 3.4% of average load 0.296104 LDB: TIME 347.66 LOAD: AVG 0.296104 MAX 0.3227 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 347.662 LOAD: AVG 0.296104 MAX 0.3227 PROXIES: TOTAL 1106 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: TIME 347.667 LOAD: AVG 0.296104 MAX 0.312281 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 347.669 LDB: =============== DONE WITH MIGRATION ================ 347.672 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 541.971 350.178 -77.347 350.178 771.551 -92.6515 -77.347 -92.6515 317.959 GPRESSURE: 40500 647.683 530.211 -266.558 41.8426 880.513 -110.057 79.8321 -140.038 175.99 PRESSAVG: 40500 -15.8893 -27.2275 75.4155 -27.2275 3.32356 -37.8244 75.4155 -37.8244 12.0572 GPRESSAVG: 40500 -18.4666 -26.6736 73.0327 -26.7102 5.36254 -37.9829 75.3561 -36.4386 11.9961 TIMING: 40500 CPU: 348.938, 0.00855986/step Wall: 348.938, 0.00855986/step, 0.141475 hours remaining, 3808.339844 MB of memory in use. ENERGY: 40500 1870.0089 10380.5853 6875.5630 74.8966 -68100.9327 -369.5386 0.0000 0.0000 21950.9882 -27318.4294 310.2005 -49269.4175 -27269.5382 310.9330 543.8270 568.0619 309584.2497 -0.1695 -0.3693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 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 41000 TO 310 KELVIN. PRESSURE: 41000 60.919 -268.826 544.496 -268.826 380.251 0.365877 544.496 0.365877 345.125 GPRESSURE: 41000 277.196 48.1932 469.984 -261.442 129.848 217.383 380.184 -9.73972 428.132 PRESSAVG: 41000 -1.1298 -30.101 18.6816 -30.101 -0.682275 8.52228 18.6816 8.52228 7.80749 GPRESSAVG: 41000 -1.84081 -29.2353 18.3324 -31.3842 -1.94848 8.28502 17.6199 9.37192 6.48011 TIMING: 41000 CPU: 353.264, 0.00865175/step Wall: 353.264, 0.00865175/step, 0.141793 hours remaining, 3808.339844 MB of memory in use. ENERGY: 41000 1909.6499 10480.7226 6945.1401 86.7411 -68409.4317 -330.6552 0.0000 0.0000 22059.9299 -27257.9032 311.7400 -49317.8331 -27128.5132 311.7928 262.0985 278.3919 311856.6021 1.9985 0.8969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 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 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 -359.036 194.77 114.526 194.77 223.307 -89.6699 114.526 -89.6699 -104.37 GPRESSURE: 41500 -485.781 157.035 41.7634 82.979 119.924 -74.1649 -107.466 -73.6959 132.05 PRESSAVG: 41500 -16.0683 -71.3488 38.437 -71.3488 -0.920594 -39.9866 38.437 -39.9866 -1.15924 GPRESSAVG: 41500 -16.7763 -72.812 40.3426 -71.6246 -0.489414 -41.2241 38.0702 -40.9815 -0.952661 TIMING: 41500 CPU: 357.56, 0.00859259/step Wall: 357.56, 0.00859259/step, 0.13963 hours remaining, 3814.339844 MB of memory in use. ENERGY: 41500 1871.8303 10236.9717 6840.9312 84.7061 -67770.6433 -650.0514 0.0000 0.0000 21905.9190 -27480.3363 309.5636 -49386.2553 -27409.8605 311.0527 -80.0330 -77.9360 310731.5440 -6.0494 -6.0728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 361.091 LDB: ============== END OF LOAD BALANCING =============== 361.091 LDB: =============== DONE WITH MIGRATION ================ 361.092 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 361.442 LDB: Largest compute 3272 load 0.038303 is 13.0% of average load 0.295524 LDB: Average compute 0.010205 is 3.5% of average load 0.295524 LDB: TIME 361.445 LOAD: AVG 0.295524 MAX 0.331946 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.34 MB LDB: TIME 361.447 LOAD: AVG 0.295524 MAX 0.331946 PROXIES: TOTAL 1104 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: TIME 361.455 LOAD: AVG 0.295524 MAX 0.3117 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: ============== END OF LOAD BALANCING =============== 361.457 LDB: =============== DONE WITH MIGRATION ================ 361.46 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 507.525 -241.302 -11.9197 -241.302 507.908 -2.00525 -11.9197 -2.00525 23.4436 GPRESSURE: 42000 490.471 -158.641 -47.3641 -141.43 484.172 8.0534 7.58498 -178.002 116.361 PRESSAVG: 42000 -3.63807 48.7118 1.48147 48.7118 -3.72965 -11.4724 1.48147 -11.4724 0.639859 GPRESSAVG: 42000 -2.61946 47.2026 1.91277 49.5572 -3.32519 -10.0777 5.55617 -11.1636 -0.461719 TIMING: 42000 CPU: 361.851, 0.0085822/step Wall: 361.851, 0.0085822/step, 0.138269 hours remaining, 3814.339844 MB of memory in use. ENERGY: 42000 1849.2850 10260.3617 6905.0414 82.3452 -67546.8986 -774.1320 0.0000 0.0000 21805.5923 -27418.4050 308.1458 -49223.9972 -27230.1873 309.3906 346.2922 363.6681 309606.1990 -2.2426 -2.1355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 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 42500 TO 310 KELVIN. PRESSURE: 42500 130.102 212.516 -92.0913 212.516 -823.486 -210.439 -92.0913 -210.439 -306.475 GPRESSURE: 42500 116.919 251.107 -2.88163 189.155 -705.071 -56.7182 -57.1454 -298.264 -351.794 PRESSAVG: 42500 0.864676 28.4224 -17.6945 28.4224 6.8499 -19.3927 -17.6945 -19.3927 6.80907 GPRESSAVG: 42500 0.852011 25.9372 -18.2144 29.2361 9.11932 -19.6079 -18.5606 -20.6532 6.53292 TIMING: 42500 CPU: 366.138, 0.00857381/step Wall: 366.138, 0.00857381/step, 0.136943 hours remaining, 3814.339844 MB of memory in use. ENERGY: 42500 1857.0585 10303.3699 6872.3205 85.5548 -67539.2665 -836.8650 0.0000 0.0000 21904.8297 -27352.9981 309.5482 -49257.8277 -27210.6700 310.8327 -333.2862 -313.3156 311220.5875 4.8412 5.5014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 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 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 -10.3844 -59.1834 -122.216 -59.1834 382.398 186.657 -122.216 186.657 337.285 GPRESSURE: 43000 -4.15241 -42.105 -144.513 68.4191 469.034 190.436 81.4422 70.3701 344.989 PRESSAVG: 43000 -6.43804 -3.17584 -79.587 -3.17584 11.3074 2.8729 -79.587 2.8729 15.6549 GPRESSAVG: 43000 -7.95173 -2.86785 -76.0638 -2.29417 12.4728 2.90272 -80.8657 4.74151 16.5343 TIMING: 43000 CPU: 370.407, 0.00853802/step Wall: 370.407, 0.00853802/step, 0.135185 hours remaining, 3814.339844 MB of memory in use. ENERGY: 43000 1818.4161 10345.4418 6896.4785 77.5562 -67738.6601 -478.4122 0.0000 0.0000 22015.8004 -27063.3793 311.1164 -49079.1797 -26839.8463 310.2031 236.4327 269.9567 312058.5739 6.8414 7.0185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 374.747 LDB: ============== END OF LOAD BALANCING =============== 374.747 LDB: =============== DONE WITH MIGRATION ================ 374.748 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 375.09 LDB: Largest compute 3226 load 0.037389 is 12.6% of average load 0.296621 LDB: Average compute 0.010215 is 3.4% of average load 0.296621 LDB: TIME 375.093 LOAD: AVG 0.296621 MAX 0.329228 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.34 MB LDB: TIME 375.096 LOAD: AVG 0.296621 MAX 0.329228 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: TIME 375.101 LOAD: AVG 0.296621 MAX 0.312895 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: ============== END OF LOAD BALANCING =============== 375.103 LDB: =============== DONE WITH MIGRATION ================ 375.105 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 748.324 200.09 147.709 200.09 45.5134 128.59 147.709 128.59 753.635 GPRESSURE: 43500 882.944 197.359 85.3642 284.082 4.82382 74.4106 316.525 -93.6315 683.367 PRESSAVG: 43500 -11.3312 54.7339 48.1817 54.7339 16.4773 -39.508 48.1817 -39.508 -10.2183 GPRESSAVG: 43500 -10.0661 55.1205 45.6751 55.046 16.0051 -39.0604 48.1033 -39.8951 -9.52602 TIMING: 43500 CPU: 374.666, 0.00851902/step Wall: 374.666, 0.00851902/step, 0.133701 hours remaining, 3814.339844 MB of memory in use. ENERGY: 43500 1805.6219 10326.1782 6865.1581 84.1276 -67838.8823 -514.7668 0.0000 0.0000 21965.0977 -27307.4656 310.3999 -49272.5633 -27247.8198 310.5631 515.8243 523.7119 309741.6374 -1.6907 -1.1957 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 376.884 401.535 68.5581 401.535 144.3 196.427 68.5581 196.427 -330.04 GPRESSURE: 44000 369.119 184.963 151.11 361.101 248.506 162.418 -61.2869 -34.5566 -297.853 PRESSAVG: 44000 -12.0311 17.111 20.6581 17.111 -6.08535 -39.1897 20.6581 -39.1897 -1.63557 GPRESSAVG: 44000 -12.983 18.3217 22.7307 16.5992 -5.33039 -38.3686 21.8442 -38.5888 -0.159213 TIMING: 44000 CPU: 378.891, 0.00845009/step Wall: 378.891, 0.00845009/step, 0.131446 hours remaining, 3814.339844 MB of memory in use. ENERGY: 44000 1843.8387 10363.3678 6866.7611 73.1547 -68087.3677 -454.7870 0.0000 0.0000 22058.0307 -27337.0017 311.7132 -49395.0324 -27098.4053 308.6419 63.7149 106.5908 311765.7014 -6.5840 -6.1576 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 52.497 -252.159 117.768 -252.159 135.792 75.8207 117.768 75.8207 -875.377 GPRESSURE: 44500 101.071 -184.691 140.858 -326.118 14.708 143.778 217.542 41.1472 -827.138 PRESSAVG: 44500 10.3457 -24.8642 34.6872 -24.8642 6.68587 -26.2543 34.6872 -26.2543 4.75516 GPRESSAVG: 44500 10.1298 -25.2802 31.7229 -25.731 5.75833 -27.2448 34.9875 -26.2426 5.74451 TIMING: 44500 CPU: 383.15, 0.00851733/step Wall: 383.15, 0.00851733/step, 0.131309 hours remaining, 3814.339844 MB of memory in use. ENERGY: 44500 1850.6763 10347.3354 6900.5051 81.5158 -67796.9822 -638.9215 0.0000 0.0000 21965.2328 -27290.6382 310.4018 -49255.8711 -27127.0049 309.7243 -229.0293 -237.1198 309926.7932 7.2622 7.2109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 388.374 LDB: ============== END OF LOAD BALANCING =============== 388.374 LDB: =============== DONE WITH MIGRATION ================ 388.376 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 388.717 LDB: Largest compute 1268 load 0.040415 is 13.7% of average load 0.295769 LDB: Average compute 0.010237 is 3.5% of average load 0.295769 LDB: TIME 388.72 LOAD: AVG 0.295769 MAX 0.330379 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.34 MB LDB: TIME 388.722 LOAD: AVG 0.295769 MAX 0.330379 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: TIME 388.727 LOAD: AVG 0.295769 MAX 0.311996 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: ============== END OF LOAD BALANCING =============== 388.729 LDB: =============== DONE WITH MIGRATION ================ 388.732 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 45000 TO 310 KELVIN. PRESSURE: 45000 20.7196 -17.5774 -49.0408 -17.5774 -303.369 -73.5401 -49.0408 -73.5401 -633.247 GPRESSURE: 45000 -72.7022 95.9783 60.9068 -57.8361 -211.975 -149.19 -280.222 -134.065 -574.65 PRESSAVG: 45000 -1.473 -37.0834 54.5308 -37.0834 -13.8097 -25.7378 54.5308 -25.7378 -12.1011 GPRESSAVG: 45000 -2.89056 -37.685 54.1518 -37.3228 -14.2444 -25.5549 55.0965 -29.0759 -10.4934 TIMING: 45000 CPU: 387.462, 0.00862457/step Wall: 387.462, 0.00862457/step, 0.131764 hours remaining, 3814.339844 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 1845.4221 10413.5753 6861.0176 83.7223 -67916.0011 -690.3842 0.0000 0.0000 21919.0119 -27483.6360 309.7486 -49402.6479 -27348.4172 310.0797 -305.2986 -286.4423 310115.1188 -9.1279 -9.2095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 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 738.335 -128.424 -193.829 -128.424 524.946 42.492 -193.829 42.492 -179.573 GPRESSURE: 45500 633.065 -132.294 -197.539 -203.326 619.033 -4.9048 -73.478 -56.0098 -129.99 PRESSAVG: 45500 -23.1027 -1.4968 46.6111 -1.4968 -21.9387 25.8902 46.6111 25.8902 17.7822 GPRESSAVG: 45500 -22.5749 -1.69243 46.7483 -3.81068 -20.8964 25.4686 47.2568 26.4477 16.9809 TIMING: 45500 CPU: 391.667, 0.00841007/step Wall: 391.667, 0.00841008/step, 0.127319 hours remaining, 3814.339844 MB of memory in use. ENERGY: 45500 1883.0255 10297.7582 6946.9787 81.5347 -68035.9130 -491.5035 0.0000 0.0000 21982.8071 -27335.3123 310.6501 -49318.1194 -27024.6874 309.7636 361.2359 374.0361 310589.0558 -9.0864 -8.8302 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 281.055 -46.2036 31.1494 -46.2036 1275.22 181.443 31.1494 181.443 411.322 GPRESSURE: 46000 408.914 -52.6825 33.4033 -179.645 1208.15 62.4515 -76.6505 207.378 357.12 PRESSAVG: 46000 -7.95084 -41.2257 8.51392 -41.2257 -3.87704 34.4393 8.51392 34.4393 14.3358 GPRESSAVG: 46000 -8.02934 -40.6703 10.2867 -42.0781 -4.48097 34.6997 6.17592 34.7981 15.0566 TIMING: 46000 CPU: 395.911, 0.00848741/step Wall: 395.911, 0.00848741/step, 0.127311 hours remaining, 3814.339844 MB of memory in use. ENERGY: 46000 1816.9694 10274.3435 6861.3296 83.6262 -67708.0064 -634.2897 0.0000 0.0000 21955.0685 -27350.9588 310.2582 -49306.0274 -27098.4730 309.6206 655.8648 658.0603 310203.8718 0.8360 0.8488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 46500 TO 310 KELVIN. PRESSURE: 46500 -1140.96 -201.542 299.444 -201.542 -666.28 60.6164 299.444 60.6164 -1187.65 GPRESSURE: 46500 -1243.75 -238.911 246.974 -125.982 -685.204 -20.3392 226.217 8.36313 -1045.71 PRESSAVG: 46500 8.09736 -39.1476 9.46329 -39.1476 -8.91754 -38.1009 9.46329 -38.1009 0.699161 GPRESSAVG: 46500 7.39603 -38.5982 8.02655 -41.2637 -8.36795 -35.7951 9.12436 -38.7555 1.81405 TIMING: 46500 CPU: 400.169, 0.00851572/step Wall: 400.169, 0.00851572/step, 0.126553 hours remaining, 3814.339844 MB of memory in use. ENERGY: 46500 1857.7165 10294.7067 6880.0168 84.3232 -67449.2511 -834.3083 0.0000 0.0000 21951.1495 -27215.6468 310.2028 -49166.7963 -26913.6071 308.9912 -998.2982 -991.5542 311105.6444 -0.0403 0.2807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 401.983 LDB: ============== END OF LOAD BALANCING =============== 401.983 LDB: =============== DONE WITH MIGRATION ================ 401.984 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 402.32 LDB: Largest compute 2996 load 0.039860 is 13.5% of average load 0.296064 LDB: Average compute 0.010226 is 3.5% of average load 0.296064 LDB: TIME 402.323 LOAD: AVG 0.296064 MAX 0.324209 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.34 MB LDB: TIME 402.325 LOAD: AVG 0.296064 MAX 0.324209 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: TIME 402.33 LOAD: AVG 0.296064 MAX 0.312283 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: ============== END OF LOAD BALANCING =============== 402.332 LDB: =============== DONE WITH MIGRATION ================ 402.335 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 47000 TO 310 KELVIN. PRESSURE: 47000 -725.399 142.68 241.217 142.68 -103.907 -125.747 241.217 -125.747 452.319 GPRESSURE: 47000 -738.882 81.0346 419.799 97.3803 -18.2591 -207.986 20.0108 -47.871 387.371 PRESSAVG: 47000 10.0785 -19.9787 -29.9068 -19.9787 -5.73839 40.2179 -29.9068 40.2179 -10.7922 GPRESSAVG: 47000 8.61329 -19.5424 -27.4467 -21.2031 -6.09987 41.4423 -29.5977 41.2761 -11.7089 TIMING: 47000 CPU: 404.417, 0.00849532/step Wall: 404.417, 0.00849532/step, 0.12507 hours remaining, 3814.339844 MB of memory in use. ENERGY: 47000 1834.2413 10417.5184 6932.6647 72.3269 -67989.3690 -569.0492 0.0000 0.0000 21998.8074 -27302.8595 310.8763 -49301.6669 -27154.9618 310.6412 -125.6624 -123.2566 310435.1009 -2.1507 -3.0651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 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 47500 TO 310 KELVIN. PRESSURE: 47500 -129.584 137.717 130.425 137.717 649.021 -274.811 130.425 -274.811 -56.2177 GPRESSURE: 47500 -146.171 -39.9781 180.449 25.7154 649.665 -268.225 99.3248 -257.519 27.7468 PRESSAVG: 47500 17.8375 22.0918 61.7304 22.0918 -0.504638 8.91682 61.7304 8.91682 5.88642 GPRESSAVG: 47500 15.8778 23.7401 61.488 20.1867 -0.911576 9.32707 61.3459 7.29622 6.80121 TIMING: 47500 CPU: 408.688, 0.00854294/step Wall: 408.688, 0.00854294/step, 0.124585 hours remaining, 3814.339844 MB of memory in use. ENERGY: 47500 1885.5788 10461.2018 6851.4356 79.3387 -68000.0766 -455.4974 0.0000 0.0000 22005.6211 -27172.3980 310.9725 -49178.0191 -27070.9330 311.4359 154.4064 177.0801 311221.0448 7.7398 7.2558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 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 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 269.45 173.004 559.271 173.004 709.02 -32.1356 559.271 -32.1356 214.469 GPRESSURE: 48000 220.659 199.591 356.482 176.392 544.254 -176.691 488.473 33.3472 412.147 PRESSAVG: 48000 -4.46629 60.8395 140.806 60.8395 -8.55322 53.622 140.806 53.622 0.647028 GPRESSAVG: 48000 -3.68051 60.2666 139.033 62.8407 -7.70696 51.436 142.752 50.7267 -0.498108 TIMING: 48000 CPU: 412.956, 0.00853508/step Wall: 412.956, 0.00853508/step, 0.123284 hours remaining, 3814.339844 MB of memory in use. ENERGY: 48000 1856.6349 10198.3082 6930.5029 73.4446 -67873.9666 -453.0643 0.0000 0.0000 21732.8222 -27535.3181 307.1175 -49268.1403 -27526.2795 310.0062 397.6463 392.3532 311080.5889 -4.1242 -3.9619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 415.631 LDB: ============== END OF LOAD BALANCING =============== 415.631 LDB: =============== DONE WITH MIGRATION ================ 415.632 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 415.976 LDB: Largest compute 135 load 0.040190 is 13.6% of average load 0.295038 LDB: Average compute 0.010194 is 3.5% of average load 0.295038 LDB: TIME 415.979 LOAD: AVG 0.295038 MAX 0.323776 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.34 MB LDB: TIME 415.981 LOAD: AVG 0.295038 MAX 0.323776 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: TIME 415.986 LOAD: AVG 0.295038 MAX 0.310934 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: ============== END OF LOAD BALANCING =============== 415.989 LDB: =============== DONE WITH MIGRATION ================ 415.992 Info: useSync: 1 useProxySync: 0 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 REASSIGNING VELOCITIES AT STEP 48500 TO 310 KELVIN. PRESSURE: 48500 635.708 190.539 149.121 190.539 453.019 202.49 149.121 202.49 492.384 GPRESSURE: 48500 612.999 185.509 -87.037 128.809 520.843 142.369 203.867 386.044 548.595 PRESSAVG: 48500 -5.28718 44.1372 37.8398 44.1372 -2.52583 -39.6205 37.8398 -39.6205 -5.03684 GPRESSAVG: 48500 -6.12109 46.2519 37.8195 43.3965 -1.83021 -38.0345 36.1124 -39.8443 -4.54932 TIMING: 48500 CPU: 417.218, 0.00852386/step Wall: 417.218, 0.00852386/step, 0.121939 hours remaining, 3814.339844 MB of memory in use. ENERGY: 48500 1893.4604 10229.5610 6844.5326 74.8108 -67864.8578 -308.5567 0.0000 0.0000 21844.0698 -27286.9799 308.6896 -49131.0497 -27102.0860 308.5665 527.0373 560.8121 312632.5397 -4.2833 -4.1669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 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 100.135 -266.604 12.1994 -266.604 315.044 -49.0958 12.1994 -49.0958 60.2079 GPRESSURE: 49000 105.265 -257.056 -8.77149 -416.531 286.319 -234.542 68.9536 -54.1444 88.4575 PRESSAVG: 49000 -0.840458 -20.953 69.2738 -20.953 -1.23471 -22.2954 69.2738 -22.2954 -5.81465 GPRESSAVG: 49000 0.380734 -22.3031 70.7209 -20.141 -1.06263 -21.6043 69.2768 -23.5854 -5.77407 TIMING: 49000 CPU: 421.451, 0.00846677/step Wall: 421.451, 0.00846677/step, 0.119946 hours remaining, 3814.339844 MB of memory in use. ENERGY: 49000 1848.8475 10296.8474 6907.6084 79.8234 -67437.1680 -843.7198 0.0000 0.0000 21925.7164 -27222.0448 309.8434 -49147.7611 -27138.8002 310.9141 158.4624 160.0138 311905.2007 -2.6299 -2.1520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -41.1534 57.394 472.397 57.394 -218.644 249.268 472.397 249.268 372.427 GPRESSURE: 49500 -181.168 -90.2796 413.836 54.4193 -134.709 95.9778 248.512 167.112 504.434 PRESSAVG: 49500 -17.1329 23.4867 1.78852 23.4867 -7.12003 -16.3902 1.78852 -16.3902 -0.580078 GPRESSAVG: 49500 -15.9062 23.0994 0.95045 25.7996 -9.77262 -16.1012 3.42753 -15.2194 0.996721 TIMING: 49500 CPU: 425.675, 0.00844835/step Wall: 425.675, 0.00844835/step, 0.118512 hours remaining, 3814.339844 MB of memory in use. ENERGY: 49500 1790.6578 10409.2999 6889.2498 75.4787 -67949.2697 -487.5392 0.0000 0.0000 21980.3618 -27291.7608 310.6156 -49272.1226 -27105.8225 309.2917 37.5432 62.8521 311720.3055 -8.2777 -8.2274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 429.171 LDB: ============== END OF LOAD BALANCING =============== 429.171 LDB: =============== DONE WITH MIGRATION ================ 429.172 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 429.505 LDB: Largest compute 142 load 0.037596 is 12.7% of average load 0.295177 LDB: Average compute 0.010199 is 3.5% of average load 0.295177 LDB: TIME 429.508 LOAD: AVG 0.295177 MAX 0.318748 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.34 MB LDB: TIME 429.51 LOAD: AVG 0.295177 MAX 0.318748 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: TIME 429.513 LOAD: AVG 0.295177 MAX 0.311315 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: ============== END OF LOAD BALANCING =============== 429.516 LDB: =============== DONE WITH MIGRATION ================ 429.518 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 350.494 7.96779 -181.04 7.96779 140.125 80.4387 -181.04 80.4387 222.354 GPRESSURE: 50000 229.895 -33.169 -200.161 28.6658 293.423 245.599 -168.84 33.6017 261.539 PRESSAVG: 50000 -3.35759 -70.296 1.84688 -70.296 -8.55861 -38.1886 1.84688 -38.1886 -16.0653 GPRESSAVG: 50000 -3.53442 -69.6351 -0.0361071 -70.0013 -9.03417 -38.1826 0.640152 -38.3627 -15.4528 TIMING: 50000 CPU: 429.902, 0.00845378/step Wall: 429.902, 0.00845378/step, 0.117414 hours remaining, 3814.339844 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 1833.8605 10322.4697 6859.9209 75.9447 -67904.3247 -560.3776 0.0000 0.0000 21891.1920 -27481.3145 309.3555 -49372.5065 -27314.2352 309.9072 237.6574 261.6188 310211.0423 -9.3272 -9.3405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 50500 TO 310 KELVIN. PRESSURE: 50500 113.142 -44.3749 -41.0799 -44.3749 245.9 -93.1857 -41.0799 -93.1857 -200.71 GPRESSURE: 50500 137.252 -120.842 42.3847 -59.7063 302.093 6.80583 68.4651 -246.15 -239.959 PRESSAVG: 50500 -4.0339 -9.54799 18.1854 -9.54799 -9.7127 -55.1142 18.1854 -55.1142 8.43382 GPRESSAVG: 50500 -3.32824 -10.0062 17.7663 -9.8802 -9.08095 -55.4542 16.7431 -54.8288 8.80595 TIMING: 50500 CPU: 434.234, 0.00866304/step Wall: 434.234, 0.00866305/step, 0.119117 hours remaining, 3814.339844 MB of memory in use. ENERGY: 50500 1879.5909 10362.9929 6855.0063 87.2301 -67736.5390 -642.9800 0.0000 0.0000 21927.5960 -27267.1029 309.8699 -49194.6988 -27064.0467 309.2815 52.7773 66.4620 310960.0142 -1.7709 -1.2011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51000 TO 310 KELVIN. PRESSURE: 51000 548.934 -156.67 -206.177 -156.67 73.9396 -131.727 -206.177 -131.727 -423.913 GPRESSURE: 51000 447.981 23.5582 -210.058 -63.8751 141.735 -284.568 -2.24054 -226.232 -400.419 PRESSAVG: 51000 -14.6082 -59.5523 -9.8173 -59.5523 0.565986 -8.95889 -9.8173 -8.95889 -5.65313 GPRESSAVG: 51000 -15.2359 -58.6321 -9.21383 -60.4563 -0.456514 -9.57827 -8.85444 -7.74278 -5.92928 TIMING: 51000 CPU: 438.466, 0.00846512/step Wall: 438.466, 0.00846512/step, 0.11522 hours remaining, 3814.339844 MB of memory in use. ENERGY: 51000 1818.3886 10443.0034 6861.6960 87.2245 -67711.5242 -693.8274 0.0000 0.0000 22080.2956 -27114.7435 312.0278 -49195.0391 -27011.2749 311.5490 66.3199 63.0988 310701.0184 -6.5651 -7.2072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 442.814 LDB: ============== END OF LOAD BALANCING =============== 442.815 LDB: =============== DONE WITH MIGRATION ================ 442.816 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 443.148 LDB: Largest compute 656 load 0.038364 is 13.0% of average load 0.296205 LDB: Average compute 0.010232 is 3.5% of average load 0.296205 LDB: TIME 443.151 LOAD: AVG 0.296205 MAX 0.325389 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3814.34 MB LDB: TIME 443.153 LOAD: AVG 0.296205 MAX 0.325389 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: TIME 443.157 LOAD: AVG 0.296205 MAX 0.312368 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3814.34 MB LDB: ============== END OF LOAD BALANCING =============== 443.16 LDB: =============== DONE WITH MIGRATION ================ 443.162 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 -252.798 -52.6213 24 -52.6213 66.2245 41.4109 24 41.4109 -230.771 GPRESSURE: 51500 -191.452 21.3407 36.5535 20.2288 158.405 102.76 31.5787 174.849 -282.185 PRESSAVG: 51500 5.95518 -5.60176 5.17827 -5.60176 9.95132 -3.2401 5.17827 -3.2401 2.67301 GPRESSAVG: 51500 7.26499 -3.71555 4.60977 -8.40664 10.6794 -1.98471 5.31275 -2.77367 3.86119 TIMING: 51500 CPU: 442.703, 0.00847353/step Wall: 442.703, 0.00847353/step, 0.114157 hours remaining, 3820.339844 MB of memory in use. ENERGY: 51500 1825.7757 10296.0762 6841.4850 78.2944 -67650.1118 -702.8709 0.0000 0.0000 22113.1438 -27198.2076 312.4920 -49311.3514 -27018.2122 311.3591 -139.1148 -105.0773 311690.6153 6.1932 7.2685 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 166.34 -102.78 -139.783 -102.78 509.42 -47.4626 -139.783 -47.4626 200.344 GPRESSURE: 52000 183.725 -155.121 -143.553 -164.322 507.736 -132.819 257.989 -5.43376 180.485 PRESSAVG: 52000 8.79256 -30.7843 -17.0008 -30.7843 -11.4138 -45.0115 -17.0008 -45.0115 -6.51095 GPRESSAVG: 52000 8.13957 -30.629 -17.1505 -30.529 -9.22587 -46.2479 -13.7959 -45.2144 -7.92234 TIMING: 52000 CPU: 446.972, 0.00853776/step Wall: 446.972, 0.00853776/step, 0.113837 hours remaining, 3820.472656 MB of memory in use. ENERGY: 52000 1862.1508 10237.1943 6846.3020 78.2120 -67852.4853 -704.5916 0.0000 0.0000 21942.6256 -27590.5923 310.0823 -49533.2179 -27418.3079 310.6705 292.0346 290.6486 310360.4193 -3.0441 -3.0029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 770.341 93.3366 -35.6106 93.3366 -19.0517 216.125 -35.6106 216.125 742.18 GPRESSURE: 52500 727.128 -56.2378 -151.685 67.2628 -82.8019 118.771 -89.9462 110.059 987.978 PRESSAVG: 52500 -7.9701 -8.49835 42.8924 -8.49835 2.95844 -5.73835 42.8924 -5.73835 -9.34682 GPRESSAVG: 52500 -7.81703 -11.0067 45.6073 -7.72591 1.7871 -6.77667 44.2099 -5.06108 -8.78546 TIMING: 52500 CPU: 451.214, 0.00848457/step Wall: 451.214, 0.00848457/step, 0.111949 hours remaining, 3820.472656 MB of memory in use. ENERGY: 52500 1865.7915 10400.9270 6885.0590 91.1906 -67912.9255 -564.9975 0.0000 0.0000 21880.4436 -27354.5113 309.2036 -49234.9549 -27102.8625 308.6588 497.8231 544.1012 309938.7328 -4.7862 -4.9385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 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 LDB: ============= START OF LOAD BALANCING ============== 456.432 LDB: ============== END OF LOAD BALANCING =============== 456.432 LDB: =============== DONE WITH MIGRATION ================ 456.433 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 456.771 LDB: Largest compute 798 load 0.037634 is 12.7% of average load 0.295722 LDB: Average compute 0.010204 is 3.5% of average load 0.295722 LDB: TIME 456.773 LOAD: AVG 0.295722 MAX 0.321839 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.47 MB LDB: TIME 456.776 LOAD: AVG 0.295722 MAX 0.321839 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: TIME 456.778 LOAD: AVG 0.295722 MAX 0.311699 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: ============== END OF LOAD BALANCING =============== 456.781 LDB: =============== DONE WITH MIGRATION ================ 456.784 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 -435.117 337.982 -501.854 337.982 421.935 -140.455 -501.854 -140.455 -410.618 GPRESSURE: 53000 -244.747 436.506 -417.933 327.68 215.986 -23.0403 -428.854 -19.0904 -434.132 PRESSAVG: 53000 -6.30017 -6.76346 11.6098 -6.76346 -15.0284 -84.6248 11.6098 -84.6248 10.5915 GPRESSAVG: 53000 -7.88612 -3.9595 11.7838 -5.7778 -15.0105 -82.5571 13.0865 -84.724 9.62229 TIMING: 53000 CPU: 455.494, 0.00856001/step Wall: 455.494, 0.00856002/step, 0.111756 hours remaining, 3820.472656 MB of memory in use. ENERGY: 53000 1824.0051 10267.9229 6840.2085 82.9074 -67583.4774 -786.9528 0.0000 0.0000 21874.1879 -27481.1984 309.1152 -49355.3863 -27326.8220 309.5421 -141.2667 -154.2975 311479.1459 -3.5790 -4.4248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 203.825 140.203 181.573 140.203 449.702 190.812 181.573 190.812 189.595 GPRESSURE: 53500 54.941 59.4546 85.3629 197.818 552.23 255.961 258.86 -59.7426 389.693 PRESSAVG: 53500 -20.7612 -9.2731 20.6876 -9.2731 -23.3421 -28.3821 20.6876 -28.3821 2.614 GPRESSAVG: 53500 -21.6121 -7.93438 18.6567 -9.2785 -23.9737 -28.5951 21.8488 -30.6158 3.20998 TIMING: 53500 CPU: 459.718, 0.00844759/step Wall: 459.718, 0.00844759/step, 0.109115 hours remaining, 3820.472656 MB of memory in use. ENERGY: 53500 1868.3335 10267.9136 6842.5367 90.9001 -68090.1907 -549.5425 0.0000 0.0000 22224.0858 -27345.9635 314.0598 -49570.0493 -27062.7017 309.1916 281.0408 332.2882 309755.8623 -13.8298 -14.1253 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 -601.618 107.502 -205.885 107.502 656.627 -63.3652 -205.885 -63.3652 213.472 GPRESSURE: 54000 -407.008 2.36339 -133.132 167.116 621.863 6.32202 -394.61 -203.733 190.618 PRESSAVG: 54000 -18.5602 -55.4387 2.20174 -55.4387 -18.9622 -23.1595 2.20174 -23.1595 4.08693 GPRESSAVG: 54000 -17.4991 -56.2213 1.73251 -55.0516 -20.721 -23.7098 3.00462 -24.3169 3.9123 TIMING: 54000 CPU: 463.999, 0.00856307/step Wall: 463.999, 0.00856307/step, 0.109417 hours remaining, 3820.472656 MB of memory in use. ENERGY: 54000 1906.0200 10243.2166 6884.8904 93.8375 -67935.4444 -647.6988 0.0000 0.0000 22226.9529 -27228.2259 314.1003 -49455.1788 -26938.0186 309.8555 89.4938 135.1579 309693.6812 -11.1452 -11.4359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 -227.929 -6.20618 -166.951 -6.20618 220.618 407.816 -166.951 407.816 -161.273 GPRESSURE: 54500 -78.6904 -7.24638 -13.8018 -221.26 240.465 408.866 -49.0357 404.953 -202.537 PRESSAVG: 54500 7.08396 -2.53434 -26.7354 -2.53434 1.51911 -1.458 -26.7354 -1.458 2.04086 GPRESSAVG: 54500 5.66668 -2.31127 -26.8086 -1.41405 0.26286 -2.04606 -26.0751 -0.675469 1.75554 TIMING: 54500 CPU: 468.227, 0.0084544/step Wall: 468.227, 0.0084544/step, 0.106854 hours remaining, 3820.472656 MB of memory in use. ENERGY: 54500 1833.9388 10336.6465 6899.8759 76.7349 -67979.2721 -605.6909 0.0000 0.0000 21822.8191 -27614.9478 308.3893 -49437.7668 -27451.5216 309.7538 -56.1945 -13.5876 309468.1512 3.5480 2.5617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 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 LDB: ============= START OF LOAD BALANCING ============== 470.081 LDB: ============== END OF LOAD BALANCING =============== 470.081 LDB: =============== DONE WITH MIGRATION ================ 470.083 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 470.424 LDB: Largest compute 159 load 0.038895 is 13.1% of average load 0.297350 LDB: Average compute 0.010250 is 3.4% of average load 0.297350 LDB: TIME 470.426 LOAD: AVG 0.29735 MAX 0.329104 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.47 MB LDB: TIME 470.429 LOAD: AVG 0.29735 MAX 0.329104 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: TIME 470.434 LOAD: AVG 0.29735 MAX 0.313668 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: ============== END OF LOAD BALANCING =============== 470.437 LDB: =============== DONE WITH MIGRATION ================ 470.439 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 72.3349 61.2338 -267.993 61.2338 -54.2188 -4.97347 -267.993 -4.97347 54.3197 GPRESSURE: 55000 155.867 18.4184 -243.92 -23.0238 33.6411 -0.953629 -143.685 -39.7743 31.3763 PRESSAVG: 55000 -3.09872 -56.2608 -49.7645 -56.2608 2.31051 -33.9481 -49.7645 -33.9481 7.03706 GPRESSAVG: 55000 -3.14413 -57.4537 -50.167 -55.9513 1.79361 -34.333 -48.9234 -34.1384 7.43145 TIMING: 55000 CPU: 472.532, 0.00861044/step Wall: 472.532, 0.00861045/step, 0.107631 hours remaining, 3820.472656 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 1829.7470 10405.1906 6917.0562 90.1031 -67808.6478 -703.5085 0.0000 0.0000 22038.8471 -27231.2123 311.4421 -49270.0594 -26947.6149 308.6282 24.1453 73.6282 309762.0506 2.0830 2.0270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 -255.762 -235.54 -111.904 -235.54 313.07 171.169 -111.904 171.169 634.773 GPRESSURE: 55500 -284.845 -365.131 -63.3227 -271.527 428.092 7.62568 125.584 241.316 590.391 PRESSAVG: 55500 -0.564063 -167.926 -82.062 -167.926 -10.093 5.60972 -82.062 5.60972 1.50752 GPRESSAVG: 55500 1.40122 -167.301 -83.1718 -168.126 -10.4669 7.01087 -83.4168 4.4562 1.98554 TIMING: 55500 CPU: 476.794, 0.00852433/step Wall: 476.794, 0.00852433/step, 0.10537 hours remaining, 3820.472656 MB of memory in use. ENERGY: 55500 1912.7785 10489.9121 6859.7194 83.4299 -68016.7863 -604.1486 0.0000 0.0000 21730.7397 -27544.3554 307.0881 -49275.0950 -27454.8456 310.7159 230.6936 244.5460 309457.1258 -3.0499 -2.3600 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 -498.362 180.401 -57.0526 180.401 412.327 -33.0561 -57.0526 -33.0561 56.7173 GPRESSURE: 56000 -317.759 89.435 -2.70705 232.317 272.643 -56.3231 19.3312 142.775 30.6376 PRESSAVG: 56000 3.87728 -71.5848 -8.2545 -71.5848 -14.1771 -31.9005 -8.2545 -31.9005 33.8641 GPRESSAVG: 56000 4.95223 -70.8453 -7.32627 -71.156 -14.0692 -30.3164 -8.96047 -31.1396 32.3807 TIMING: 56000 CPU: 481.044, 0.00849936/step Wall: 481.044, 0.00849936/step, 0.103881 hours remaining, 3820.472656 MB of memory in use. ENERGY: 56000 1856.3755 10263.2371 6858.5933 90.6967 -67827.5619 -686.7622 0.0000 0.0000 21707.7738 -27737.6477 306.7635 -49445.4215 -27602.3097 309.2199 -9.7724 -4.8260 310729.0728 7.8547 7.7546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 483.699 LDB: ============== END OF LOAD BALANCING =============== 483.7 LDB: =============== DONE WITH MIGRATION ================ 483.701 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 484.035 LDB: Largest compute 142 load 0.040526 is 13.7% of average load 0.295413 LDB: Average compute 0.010205 is 3.5% of average load 0.295413 LDB: TIME 484.037 LOAD: AVG 0.295413 MAX 0.322441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.47 MB LDB: TIME 484.04 LOAD: AVG 0.295413 MAX 0.322441 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: TIME 484.044 LOAD: AVG 0.295413 MAX 0.311604 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: ============== END OF LOAD BALANCING =============== 484.046 LDB: =============== DONE WITH MIGRATION ================ 484.048 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 349.245 -283.436 322.394 -283.436 -160.184 270.287 322.394 270.287 147.744 GPRESSURE: 56500 225.721 -256.598 222.069 -361.923 27.5256 342.505 309.462 -116.041 164.918 PRESSAVG: 56500 -1.87413 -51.3195 -24.0366 -51.3195 -13.8384 -11.9474 -24.0366 -11.9474 5.54946 GPRESSAVG: 56500 -2.91636 -51.9411 -24.2367 -50.9634 -10.6849 -10.0574 -22.1508 -13.8657 3.98951 TIMING: 56500 CPU: 485.282, 0.00847654/step Wall: 485.282, 0.00847654/step, 0.102425 hours remaining, 3820.472656 MB of memory in use. ENERGY: 56500 1865.4591 10222.8537 6874.1780 81.5040 -68074.8129 -471.6478 0.0000 0.0000 21981.6579 -27520.8079 310.6339 -49502.4658 -27290.9457 307.8459 112.2682 139.3880 311154.1640 -3.3877 -3.2039 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 685.99 -144.74 51.703 -144.74 -214.017 -204.412 51.703 -204.412 -289.345 GPRESSURE: 57000 563.352 -294.085 34.9037 -119.668 -140.836 -342.17 -101.646 -223.7 -133.042 PRESSAVG: 57000 24.6142 -65.6229 -24.9277 -65.6229 -1.84679 -48.3208 -24.9277 -48.3208 6.89736 GPRESSAVG: 57000 25.2769 -65.8929 -24.9378 -66.0878 -4.5442 -45.9336 -28.7157 -49.4417 9.59524 TIMING: 57000 CPU: 489.65, 0.00873568/step Wall: 489.65, 0.00873568/step, 0.104343 hours remaining, 3820.472656 MB of memory in use. ENERGY: 57000 1856.1439 10315.7987 6865.3903 86.6095 -68000.8288 -576.1858 0.0000 0.0000 21959.4470 -27493.6251 310.3200 -49453.0721 -27279.7098 308.9785 60.8762 96.4912 311596.4085 9.8883 10.1093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE AT STEP 57500 WRITING COORDINATES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57500 TO 310 KELVIN. PRESSURE: 57500 451.083 -155.55 48.0991 -155.55 811.795 115.745 48.0991 115.745 997.339 GPRESSURE: 57500 364.063 -383.748 -185.51 -220.16 896.27 151.817 -46.6567 -96.569 1065.8 PRESSAVG: 57500 -9.84824 -95.4624 -74.2993 -95.4624 11.6119 -16.3186 -74.2993 -16.3186 -11.4293 GPRESSAVG: 57500 -11.8897 -98.1318 -77.3774 -94.9528 13.7599 -16.7582 -72.0937 -17.3957 -10.2003 TIMING: 57500 CPU: 493.993, 0.0086872/step Wall: 493.993, 0.0086872/step, 0.102557 hours remaining, 3820.472656 MB of memory in use. ENERGY: 57500 1856.8960 10479.4970 6886.3623 73.9178 -68145.6175 -412.5852 0.0000 0.0000 21993.5965 -27267.9331 310.8026 -49261.5296 -27071.0025 309.6199 753.4056 775.3762 309558.2305 -3.2219 -2.7767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 497.517 LDB: ============== END OF LOAD BALANCING =============== 497.517 LDB: =============== DONE WITH MIGRATION ================ 497.519 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 497.857 LDB: Largest compute 151 load 0.037277 is 12.7% of average load 0.294590 LDB: Average compute 0.010186 is 3.5% of average load 0.294590 LDB: TIME 497.861 LOAD: AVG 0.29459 MAX 0.323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.47 MB LDB: TIME 497.863 LOAD: AVG 0.29459 MAX 0.323 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: TIME 497.869 LOAD: AVG 0.29459 MAX 0.310748 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: ============== END OF LOAD BALANCING =============== 497.871 LDB: =============== DONE WITH MIGRATION ================ 497.873 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 -840.066 -5.74448 -428.105 -5.74448 -806.687 168.277 -428.105 168.277 434.523 GPRESSURE: 58000 -807.666 107.718 -147.324 -67.817 -712.494 81.9963 -554.92 -92.1697 364.684 PRESSAVG: 58000 -5.50595 -21.3111 -26.5343 -21.3111 -10.8396 47.2234 -26.5343 47.2234 -15.161 GPRESSAVG: 58000 -5.80853 -18.816 -24.7274 -23.9972 -10.8551 45.3774 -28.2059 45.6501 -15.2094 TIMING: 58000 CPU: 498.28, 0.0085723/step Wall: 498.28, 0.00857231/step, 0.10001 hours remaining, 3820.472656 MB of memory in use. ENERGY: 58000 1875.2153 10444.4607 6877.5361 79.3157 -67841.0947 -668.9801 0.0000 0.0000 21937.4210 -27296.1261 310.0088 -49233.5471 -27115.1647 309.3319 -404.0765 -385.1588 310414.7034 -10.5022 -10.6243 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 551.224 367.797 -117.5 367.797 305.117 444.142 -117.5 444.142 839.995 GPRESSURE: 58500 626.255 240.021 -42.3391 227.506 265.604 263.592 -40.2379 123.39 845.516 PRESSAVG: 58500 -12.5807 -16.1812 -10.8865 -16.1812 7.38585 24.8643 -10.8865 24.8643 -3.33978 GPRESSAVG: 58500 -14.0217 -16.352 -9.4981 -17.3701 7.3414 25.1384 -11.2976 25.8547 -3.66675 TIMING: 58500 CPU: 502.578, 0.00859638/step Wall: 502.578, 0.00859638/step, 0.0990971 hours remaining, 3820.472656 MB of memory in use. ENERGY: 58500 1838.9610 10383.6833 6867.4411 86.5899 -67820.1691 -531.8509 0.0000 0.0000 21937.8472 -27237.4975 310.0148 -49175.3447 -27159.7632 310.2830 565.4455 579.1251 310758.1106 -2.8449 -3.4490 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 -29.1405 -320.257 68.3563 -320.257 147.111 -152.495 68.3563 -152.495 762.706 GPRESSURE: 59000 -50.4366 -373.034 230.166 -208.544 43.7695 -93.6108 -237.759 -213.212 877.973 PRESSAVG: 59000 -6.04001 -70.6742 -48.3363 -70.6742 7.97105 -13.655 -48.3363 -13.655 -13.876 GPRESSAVG: 59000 -5.09876 -70.1196 -47.8927 -67.8983 6.54207 -12.5527 -47.582 -13.2923 -13.6599 TIMING: 59000 CPU: 506.888, 0.00862028/step Wall: 506.888, 0.00862028/step, 0.0981754 hours remaining, 3820.472656 MB of memory in use. ENERGY: 59000 1853.3421 10419.6299 6835.0398 72.5307 -67822.7682 -650.3343 0.0000 0.0000 21753.7004 -27538.8595 307.4125 -49292.5599 -27486.1761 310.8301 293.5588 290.4351 310105.3661 -3.9817 -4.0722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 511.281 LDB: ============== END OF LOAD BALANCING =============== 511.281 LDB: =============== DONE WITH MIGRATION ================ 511.283 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 511.628 LDB: Largest compute 3226 load 0.038362 is 13.0% of average load 0.295903 LDB: Average compute 0.010229 is 3.5% of average load 0.295903 LDB: TIME 511.63 LOAD: AVG 0.295903 MAX 0.332061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.47 MB LDB: TIME 511.633 LOAD: AVG 0.295903 MAX 0.332061 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: TIME 511.639 LOAD: AVG 0.295903 MAX 0.311909 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: ============== END OF LOAD BALANCING =============== 511.641 LDB: =============== DONE WITH MIGRATION ================ 511.644 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 658.977 594.067 -27.2277 594.067 583.937 -15.1461 -27.2277 -15.1461 -152.85 GPRESSURE: 59500 622.571 513.561 15.7405 535.716 650.447 -96.2458 -274.702 -150.19 -133.643 PRESSAVG: 59500 5.31909 -43.6615 -49.0607 -43.6615 37.1958 58.148 -49.0607 58.148 6.35973 GPRESSAVG: 59500 6.56169 -44.8472 -49.7962 -43.8913 35.7749 57.6808 -46.4353 58.3308 6.52329 TIMING: 59500 CPU: 511.188, 0.00860028/step Wall: 511.188, 0.00860028/step, 0.0967531 hours remaining, 3820.472656 MB of memory in use. ENERGY: 59500 1847.2593 10300.9107 6882.3337 69.0604 -67499.5730 -792.7568 0.0000 0.0000 21864.2767 -27328.4890 308.9751 -49192.7657 -27142.6171 308.3659 363.3546 379.7917 311904.7318 16.2916 16.2866 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 94.6645 -319.908 -308.888 -319.908 -176.699 156.731 -308.888 156.731 -197.321 GPRESSURE: 60000 76.499 -235.717 -282.967 -382.282 -81.381 150.216 -311.367 334.437 -237.487 PRESSAVG: 60000 5.53811 -29.4133 -52.5965 -29.4133 8.25627 22.1064 -52.5965 22.1064 -6.57816 GPRESSAVG: 60000 3.73772 -27.3048 -50.9602 -32.7213 9.77617 21.2766 -51.0654 24.9493 -6.73689 TIMING: 60000 CPU: 515.482, 0.00858838/step Wall: 515.482, 0.00858837/step, 0.0954264 hours remaining, 3820.472656 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 1852.7860 10329.7693 6905.1725 86.5485 -67604.8555 -893.2806 0.0000 0.0000 21960.8047 -27363.0552 310.3392 -49323.8599 -27170.7997 309.5399 -93.1183 -80.7896 309280.6017 2.4054 2.2590 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 501.577 -259.909 337.091 -259.909 46.516 25.3003 337.091 25.3003 -500.485 GPRESSURE: 60500 443.251 -310.46 58.9362 -106.565 89.11 -4.47857 372.093 174.979 -360.047 PRESSAVG: 60500 7.26472 -48.7192 18.2237 -48.7192 13.0443 -51.9856 18.2237 -51.9856 -3.82597 GPRESSAVG: 60500 6.74805 -47.8848 16.6102 -50.3388 13.127 -51.6943 16.8148 -51.0467 -2.18101 TIMING: 60500 CPU: 519.732, 0.0084992/step Wall: 519.732, 0.0084992/step, 0.0932552 hours remaining, 3820.472656 MB of memory in use. ENERGY: 60500 1867.0601 10333.5012 6906.4354 82.3816 -67864.3300 -599.0635 0.0000 0.0000 21953.0696 -27320.9456 310.2299 -49274.0152 -27105.1339 309.7614 15.8692 57.4382 309959.0581 5.4943 5.8980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 524.965 LDB: ============== END OF LOAD BALANCING =============== 524.965 LDB: =============== DONE WITH MIGRATION ================ 524.966 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 525.314 LDB: Largest compute 117 load 0.036191 is 12.2% of average load 0.296465 LDB: Average compute 0.010236 is 3.5% of average load 0.296465 LDB: TIME 525.317 LOAD: AVG 0.296465 MAX 0.336723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.47 MB LDB: TIME 525.319 LOAD: AVG 0.296465 MAX 0.336723 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: TIME 525.325 LOAD: AVG 0.296465 MAX 0.312712 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: ============== END OF LOAD BALANCING =============== 525.327 LDB: =============== DONE WITH MIGRATION ================ 525.329 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 540.25 -205.556 -160.447 -205.556 104.187 116.35 -160.447 116.35 726.103 GPRESSURE: 61000 530.184 -413.038 -337.069 -152.155 3.06723 81.9462 -229.542 238.109 869.764 PRESSAVG: 61000 6.87803 -30.332 -57.4879 -30.332 6.81416 62.0672 -57.4879 62.0672 -7.59893 GPRESSAVG: 61000 5.11528 -27.3024 -57.72 -30.3442 6.20912 61.5192 -57.7601 59.9387 -7.33109 TIMING: 61000 CPU: 524.042, 0.00862082/step Wall: 524.042, 0.00862083/step, 0.0933923 hours remaining, 3820.472656 MB of memory in use. ENERGY: 61000 1858.0290 10380.1737 6875.3908 81.5556 -67932.7764 -468.6887 0.0000 0.0000 21749.9381 -27456.3780 307.3594 -49206.3161 -27460.7726 310.5768 456.8465 467.6718 309373.8353 2.0311 1.3311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 -291.378 9.95584 427.573 9.95584 -696.45 -121.873 427.573 -121.873 233.937 GPRESSURE: 61500 -239.401 -74.891 378.741 -69.1681 -479.912 -96.3472 215.367 -176.538 35.6502 PRESSAVG: 61500 -5.61157 -63.4258 -32.6555 -63.4258 -13.0317 46.1018 -32.6555 46.1018 -4.1289 GPRESSAVG: 61500 -4.97525 -64.0428 -32.0762 -62.5544 -11.9583 45.2159 -31.2371 43.8156 -4.5102 TIMING: 61500 CPU: 528.271, 0.00845706/step Wall: 528.271, 0.00845706/step, 0.0904436 hours remaining, 3820.472656 MB of memory in use. ENERGY: 61500 1881.8383 10326.3839 6840.8828 75.1269 -67970.5122 -507.6521 0.0000 0.0000 22203.3768 -27150.5555 313.7671 -49353.9323 -26834.9861 308.6258 -251.2971 -227.8876 311794.6733 -7.5907 -7.1479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 -290.577 83.2344 154.552 83.2344 891.942 -167.26 154.552 -167.26 1131.37 GPRESSURE: 62000 -130.183 21.5523 31.6796 60.8845 930.679 -62.8746 353.828 -273.258 990.228 PRESSAVG: 62000 -14.9492 -27.4668 43.2258 -27.4668 -24.049 18.7794 43.2258 18.7794 7.2817 GPRESSAVG: 62000 -14.2577 -29.2103 41.5286 -26.1542 -22.318 16.4278 42.3876 18.417 6.99163 TIMING: 62000 CPU: 532.51, 0.00847799/step Wall: 532.51, 0.00847799/step, 0.0894899 hours remaining, 3820.472656 MB of memory in use. ENERGY: 62000 1848.7281 10383.1151 6863.1747 82.9437 -67891.7035 -558.8254 0.0000 0.0000 22046.3578 -27226.2096 311.5482 -49272.5674 -27022.9868 310.5804 577.5799 596.9078 310869.4815 -10.5722 -9.8614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 -353.51 314.698 -205.05 314.698 -772.981 -171.078 -205.05 -171.078 -313.698 GPRESSURE: 62500 -278.074 370.378 -181.359 396.889 -747.559 -237.494 -151.148 -145.108 -304.478 PRESSAVG: 62500 -3.21774 -29.2415 56.5739 -29.2415 -1.50471 19.5522 56.5739 19.5522 -11.2596 GPRESSAVG: 62500 -2.89367 -29.53 57.9086 -29.2392 -1.44749 19.6059 55.6409 17.6437 -10.5627 TIMING: 62500 CPU: 536.749, 0.00847934/step Wall: 536.749, 0.00847934/step, 0.0883264 hours remaining, 3820.472656 MB of memory in use. ENERGY: 62500 1918.0867 10471.3434 6865.0129 78.0040 -67752.9733 -646.5989 0.0000 0.0000 22010.2278 -27056.8975 311.0376 -49067.1253 -26718.2167 310.1548 -480.0631 -443.3702 312122.6602 -5.3274 -4.9679 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 ============== 538.603 LDB: ============== END OF LOAD BALANCING =============== 538.603 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 538.605 LDB: ============= START OF LOAD BALANCING ============== 538.946 LDB: Largest compute 1400 load 0.038951 is 13.2% of average load 0.295687 LDB: Average compute 0.010195 is 3.4% of average load 0.295687 LDB: TIME 538.949 LOAD: AVG 0.295687 MAX 0.327536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.47 MB LDB: TIME 538.951 LOAD: AVG 0.295687 MAX 0.327536 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: TIME 538.956 LOAD: AVG 0.295687 MAX 0.311843 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: ============== END OF LOAD BALANCING =============== 538.958 LDB: =============== DONE WITH MIGRATION ================ 538.96 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 248.449 -133.885 52.5777 -133.885 516.777 141.96 52.5777 141.96 -155.206 GPRESSURE: 63000 307.616 -256.931 -34.1302 -72.3231 440.655 155.399 172.743 218.669 -117.066 PRESSAVG: 63000 6.58324 -28.3966 -19.9584 -28.3966 4.78181 4.81727 -19.9584 4.81727 0.703808 GPRESSAVG: 63000 6.42952 -31.8531 -19.2782 -30.0202 3.46459 1.54669 -19.6796 3.92222 2.32705 TIMING: 63000 CPU: 541.057, 0.00861551/step Wall: 541.057, 0.00861551/step, 0.0885483 hours remaining, 3820.472656 MB of memory in use. ENERGY: 63000 1897.6811 10340.8631 6851.2545 87.4857 -67724.6617 -672.6088 0.0000 0.0000 21804.1933 -27415.7928 308.1261 -49219.9862 -27354.0694 311.2487 203.3400 210.4016 310502.3064 4.0230 4.0737 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 331.739 290.512 -80.1605 290.512 -555.551 -140.641 -80.1605 -140.641 -150.767 GPRESSURE: 63500 322.131 180.86 5.35982 174.137 -413.11 -310.156 -103.435 6.00152 -270.511 PRESSAVG: 63500 -1.03312 -52.4597 54.9911 -52.4597 2.47182 25.1555 54.9911 25.1555 1.97673 GPRESSAVG: 63500 -2.20603 -54.3289 56.3251 -53.8547 4.0975 24.8574 54.2687 25.4418 2.85503 TIMING: 63500 CPU: 545.267, 0.00841934/step Wall: 545.267, 0.00841934/step, 0.0853627 hours remaining, 3820.472656 MB of memory in use. ENERGY: 63500 1876.7003 10436.2954 6908.9099 93.6518 -67800.5588 -608.4754 0.0000 0.0000 21833.1743 -27260.3025 308.5356 -49093.4769 -27039.3558 308.4525 -124.8599 -120.4965 311811.1667 1.1385 1.5822 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 492.524 47.4137 -92.746 47.4137 253.302 -182.457 -92.746 -182.457 644.015 GPRESSURE: 64000 423.74 -69.0617 128.702 -48.6872 391.585 -19.9775 -109.503 -153.617 603.071 PRESSAVG: 64000 -0.21651 -107.277 18.0189 -107.277 16.1998 53.0193 18.0189 53.0193 -14.3571 GPRESSAVG: 64000 -1.99184 -107.03 17.7005 -104.598 14.4873 53.9431 18.1763 50.2065 -13.1184 TIMING: 64000 CPU: 549.5, 0.00846653/step Wall: 549.5, 0.00846653/step, 0.0846653 hours remaining, 3820.472656 MB of memory in use. ENERGY: 64000 1864.3449 10367.3160 6949.6972 83.2117 -67997.1449 -466.8909 0.0000 0.0000 22174.6266 -27024.8395 313.3608 -49199.4661 -26705.6077 309.5338 463.2800 472.7987 311058.4103 0.5421 -0.2076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 552.162 LDB: ============== END OF LOAD BALANCING =============== 552.163 LDB: =============== DONE WITH MIGRATION ================ 552.164 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 552.502 LDB: Largest compute 3175 load 0.036692 is 12.4% of average load 0.295303 LDB: Average compute 0.010225 is 3.5% of average load 0.295303 LDB: TIME 552.505 LOAD: AVG 0.295303 MAX 0.322051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.47 MB LDB: TIME 552.508 LOAD: AVG 0.295303 MAX 0.322051 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: TIME 552.512 LOAD: AVG 0.295303 MAX 0.311431 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: ============== END OF LOAD BALANCING =============== 552.515 LDB: =============== DONE WITH MIGRATION ================ 552.517 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -298.16 -137.548 386.468 -137.548 355.35 2.29392 386.468 2.29392 13.909 GPRESSURE: 64500 -37.4134 -164.094 290.318 75.6253 287.194 41.0962 404.088 -15.2803 -49.0218 PRESSAVG: 64500 7.55929 -59.6337 -4.52065 -59.6337 1.60402 60.358 -4.52065 60.358 -4.33282 GPRESSAVG: 64500 8.88522 -59.6268 -4.65746 -60.0174 2.60221 58.5875 -3.42587 61.1488 -5.36464 TIMING: 64500 CPU: 553.7, 0.00839948/step Wall: 553.7, 0.00839948/step, 0.0828282 hours remaining, 3820.472656 MB of memory in use. ENERGY: 64500 1852.5187 10317.9786 6915.9198 75.8047 -68083.0922 -341.8865 0.0000 0.0000 21867.4028 -27395.3540 309.0193 -49262.7568 -27236.4816 310.7195 23.6996 66.9195 312540.5557 1.6102 2.0409 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 -474.121 -184.918 130.239 -184.918 -918.163 98.1732 130.239 98.1732 177.34 GPRESSURE: 65000 -459.343 -216.458 145.038 -214.353 -684.239 154.346 209.632 -120.034 -48.2388 PRESSAVG: 65000 3.92544 -52.5313 -36.3707 -52.5313 6.51945 7.63461 -36.3707 7.63461 4.56204 GPRESSAVG: 65000 2.68501 -54.4587 -35.5387 -51.4638 6.15977 8.17117 -36.8258 6.99257 5.8411 TIMING: 65000 CPU: 557.912, 0.00842425/step Wall: 557.912, 0.00842425/step, 0.0819025 hours remaining, 3820.472656 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 1901.3066 10305.5231 6859.4969 84.2926 -67710.3481 -670.1142 0.0000 0.0000 22027.9469 -27201.8960 311.2880 -49229.8429 -27035.7224 309.9551 -404.9813 -397.2735 310783.8294 5.0023 4.8953 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 -198.684 -184.667 -537.795 -184.667 257.66 -93.6271 -537.795 -93.6271 -161.858 GPRESSURE: 65500 -235.369 -182.209 -559.997 -466.411 164.308 -98.6692 -590.391 43.7795 37.6731 PRESSAVG: 65500 -5.7781 -51.1778 -8.94112 -51.1778 6.02165 -26.7159 -8.94112 -26.7159 5.30079 GPRESSAVG: 65500 -6.15576 -51.2918 -10.2413 -49.6485 5.94143 -27.5322 -8.96434 -26.8216 7.1783 TIMING: 65500 CPU: 562.128, 0.00843114/step Wall: 562.128, 0.00843114/step, 0.0807984 hours remaining, 3820.472656 MB of memory in use. ENERGY: 65500 1857.6895 10430.0957 6913.2312 77.6800 -67916.6033 -556.1874 0.0000 0.0000 21933.9775 -27260.1168 309.9601 -49194.0943 -27105.9702 309.1250 -34.2941 -11.1293 310099.4220 1.8481 2.3213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 565.637 LDB: ============== END OF LOAD BALANCING =============== 565.638 LDB: =============== DONE WITH MIGRATION ================ 565.639 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 565.978 LDB: Largest compute 140 load 0.039114 is 13.3% of average load 0.294690 LDB: Average compute 0.010222 is 3.5% of average load 0.294690 LDB: TIME 565.981 LOAD: AVG 0.29469 MAX 0.322217 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.47 MB LDB: TIME 565.983 LOAD: AVG 0.29469 MAX 0.322217 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3820.47 MB LDB: TIME 565.988 LOAD: AVG 0.29469 MAX 0.310841 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3820.47 MB LDB: ============== END OF LOAD BALANCING =============== 565.99 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 565.993 REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 -446.202 -105.044 -3.53252 -105.044 -416.847 -154.289 -3.53252 -154.289 -701.448 GPRESSURE: 66000 -460.509 -116.11 -49.6977 165.757 -312.387 -132.478 -275.175 -57.3978 -723.015 PRESSAVG: 66000 7.8281 -114.909 49.1307 -114.909 1.30011 21.1017 49.1307 21.1017 4.67474 GPRESSAVG: 66000 7.45149 -115.078 49.037 -114.736 2.3011 21.7309 50.6573 20.994 5.13337 TIMING: 66000 CPU: 566.387, 0.00851972/step Wall: 566.387, 0.00851972/step, 0.080464 hours remaining, 3820.472656 MB of memory in use. ENERGY: 66000 1855.7310 10322.9711 6878.4204 85.1094 -67537.3121 -796.8106 0.0000 0.0000 22096.4976 -27095.3932 312.2568 -49191.8908 -26856.8195 310.0426 -521.4991 -498.6373 311370.6562 4.6010 4.9620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 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 66500 TO 310 KELVIN. PRESSURE: 66500 118.461 -58.4596 117.417 -58.4596 -113.661 -251.939 117.417 -251.939 -661.183 GPRESSURE: 66500 156.511 -395.593 41.7605 25.2664 -52.0011 -51.9846 130.786 -251.645 -624.949 PRESSAVG: 66500 -5.41036 -129.611 51.6409 -129.611 -9.69416 8.26216 51.6409 8.26216 -7.88626 GPRESSAVG: 66500 -3.22238 -128.025 50.618 -129.885 -9.95471 9.45371 51.7001 11.0317 -8.8069 TIMING: 66500 CPU: 570.636, 0.00849808/step Wall: 570.636, 0.00849808/step, 0.0790794 hours remaining, 3826.472656 MB of memory in use. ENERGY: 66500 1827.4578 10277.9002 6924.8284 74.1588 -67611.8741 -822.9056 0.0000 0.0000 22105.7791 -27224.6554 312.3879 -49330.4345 -27014.7935 309.6736 -218.7944 -173.4800 310654.8932 -7.6636 -7.3280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 88.5755 -265.628 -3.14812 -265.628 10.857 -243.045 -3.14812 -243.045 571.758 GPRESSURE: 67000 108.801 -320.542 30.6245 -143.911 -74.1355 -209.595 153.317 -351.396 687.324 PRESSAVG: 67000 -5.93248 -73.3123 91.5652 -73.3123 -1.46457 -37.8315 91.5652 -37.8315 -7.31777 GPRESSAVG: 67000 -5.57478 -71.8274 90.7025 -72.0951 -1.28803 -39.9609 88.1646 -37.5605 -7.05371 TIMING: 67000 CPU: 574.876, 0.0084791/step Wall: 574.876, 0.0084791/step, 0.0777251 hours remaining, 3826.472656 MB of memory in use. ENERGY: 67000 1855.5917 10343.5406 6873.5054 88.0682 -68005.8187 -521.6109 0.0000 0.0000 21973.3889 -27393.3348 310.5171 -49366.7237 -27198.5926 310.3901 223.7302 240.6631 310298.3346 -4.9049 -4.6388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 579.201 LDB: ============== END OF LOAD BALANCING =============== 579.201 LDB: =============== DONE WITH MIGRATION ================ 579.203 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 579.538 LDB: Largest compute 2876 load 0.037002 is 12.5% of average load 0.295582 LDB: Average compute 0.010235 is 3.5% of average load 0.295582 LDB: TIME 579.541 LOAD: AVG 0.295582 MAX 0.321258 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 579.543 LOAD: AVG 0.295582 MAX 0.321258 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: TIME 579.548 LOAD: AVG 0.295582 MAX 0.311677 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 579.55 LDB: =============== DONE WITH MIGRATION ================ 579.552 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 -312.421 185.938 -153.95 185.938 474.769 33.9649 -153.95 33.9649 -418.499 GPRESSURE: 67500 -355.682 5.60406 -201.475 94.7495 596.041 -115.334 -132.664 -79.7818 -440.812 PRESSAVG: 67500 -0.0350626 -25.8995 5.77251 -25.8995 -10.9191 26.2696 5.77251 26.2696 -1.04965 GPRESSAVG: 67500 0.152198 -26.1389 4.33013 -26.5345 -10.5761 24.1285 5.52958 24.0065 -1.48605 TIMING: 67500 CPU: 579.084, 0.0084152/step Wall: 579.084, 0.0084152/step, 0.0759705 hours remaining, 3826.472656 MB of memory in use. ENERGY: 67500 1921.4280 10373.4176 6877.8232 84.9506 -67946.8040 -562.3253 0.0000 0.0000 21940.9166 -27310.5933 310.0582 -49251.5099 -27118.4472 309.3254 -85.3835 -66.8176 310943.5531 -4.0013 -3.9700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 195.398 13.6054 -462.53 13.6054 274.897 272.111 -462.53 272.111 1063.41 GPRESSURE: 68000 275.659 -93.7246 -571.05 71.8051 282.926 238.975 -428.905 34.0458 1035.69 PRESSAVG: 68000 -4.51605 -56.2535 34.6351 -56.2535 -11.5799 -36.9742 34.6351 -36.9742 -9.12637 GPRESSAVG: 68000 -4.23803 -56.8414 33.4388 -55.394 -11.0125 -35.1133 36.1451 -36.2524 -9.89257 TIMING: 68000 CPU: 583.282, 0.00839769/step Wall: 583.282, 0.00839769/step, 0.0746461 hours remaining, 3826.472656 MB of memory in use. ENERGY: 68000 1853.6933 10383.3615 6834.7623 72.8285 -68022.9930 -370.7271 0.0000 0.0000 22007.7156 -27241.3589 311.0021 -49249.0745 -27047.9843 309.7799 511.2343 531.4249 309643.6208 -8.4074 -8.3810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 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 68500 TO 310 KELVIN. PRESSURE: 68500 271.986 211.794 272.124 211.794 723.98 -67.7992 272.124 -67.7992 337.381 GPRESSURE: 68500 226.378 303.928 212.101 97.2699 687.783 78.5988 165.752 -113.621 459.949 PRESSAVG: 68500 -2.75195 -18.2637 -29.0105 -18.2637 -3.75487 32.3449 -29.0105 32.3449 7.38157 GPRESSAVG: 68500 -1.7932 -18.2019 -28.5906 -17.9372 -4.45535 32.9507 -30.0641 31.8736 7.93018 TIMING: 68500 CPU: 587.466, 0.0083671/step Wall: 587.466, 0.0083671/step, 0.0732121 hours remaining, 3826.472656 MB of memory in use. ENERGY: 68500 1898.4041 10446.2309 6824.3445 74.7942 -67894.1559 -466.9158 0.0000 0.0000 21882.3029 -27234.9951 309.2299 -49117.2980 -27162.0008 310.8731 444.4494 458.0364 310231.8387 0.2916 0.5605 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 ============== 592.619 LDB: ============== END OF LOAD BALANCING =============== 592.619 LDB: =============== DONE WITH MIGRATION ================ 592.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 592.953 LDB: Largest compute 2966 load 0.039392 is 13.4% of average load 0.295051 LDB: Average compute 0.010220 is 3.5% of average load 0.295051 LDB: TIME 592.957 LOAD: AVG 0.295051 MAX 0.318693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 592.959 LOAD: AVG 0.295051 MAX 0.318693 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: TIME 592.963 LOAD: AVG 0.295051 MAX 0.311219 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 592.966 LDB: =============== DONE WITH MIGRATION ================ 592.968 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 -77.4023 599.997 -489.751 599.997 -333.474 270.741 -489.751 270.741 -816.062 GPRESSURE: 69000 -199.274 617.289 -668.507 491.92 -421.911 317.939 -649.586 231.238 -570.282 PRESSAVG: 69000 -1.1392 -46.8554 -27.3948 -46.8554 9.15361 -0.0125851 -27.3948 -0.012585 -2.65768 GPRESSAVG: 69000 -1.01392 -49.4348 -28.0408 -46.8912 9.3151 1.17008 -28.426 0.565979 -1.2394 TIMING: 69000 CPU: 591.675, 0.00841813/step Wall: 591.675, 0.00841813/step, 0.0724894 hours remaining, 3826.472656 MB of memory in use. ENERGY: 69000 1941.7845 10412.7076 6866.7390 82.9958 -67572.1727 -827.0647 0.0000 0.0000 21933.2493 -27161.7612 309.9498 -49095.0105 -26978.1107 310.5454 -408.9794 -397.1554 310978.6907 1.7856 2.3539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 -154.913 49.4121 125.369 49.4121 -755.885 6.31447 125.369 6.31447 127.793 GPRESSURE: 69500 -112.621 9.94397 -49.2373 130.445 -658.24 33.0603 331.118 -8.58312 35.2916 PRESSAVG: 69500 1.89877 -87.1294 -19.1881 -87.1294 -20.101 29.2521 -19.1881 29.2521 -12.4523 GPRESSAVG: 69500 -1.23376 -86.2371 -19.0901 -87.1918 -19.218 27.5123 -16.8363 29.94 -11.5423 TIMING: 69500 CPU: 595.863, 0.00837622/step Wall: 595.863, 0.00837622/step, 0.0709652 hours remaining, 3826.472656 MB of memory in use. ENERGY: 69500 1845.4050 10270.5517 6864.4183 83.0913 -67552.0626 -637.8740 0.0000 0.0000 22050.9049 -27075.5655 311.6125 -49126.4704 -26876.8243 310.5704 -261.0015 -245.1896 312032.5078 -10.2182 -10.6647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 131.647 127.258 109.481 127.258 -610.193 189.69 109.481 189.69 527.039 GPRESSURE: 70000 44.2925 67.1073 187.849 30.7467 -516.968 195.167 66.8627 309.578 523.444 PRESSAVG: 70000 -9.5804 -20.2774 -11.091 -20.2774 14.4837 -11.8538 -11.091 -11.8538 8.63177 GPRESSAVG: 70000 -9.77106 -20.2271 -8.9714 -20.237 14.2786 -11.7173 -7.66973 -11.2697 7.91859 TIMING: 70000 CPU: 600.075, 0.00842352/step Wall: 600.075, 0.00842353/step, 0.070196 hours remaining, 3826.472656 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 1882.2249 10312.1563 6846.8286 83.3527 -67762.5945 -595.4972 0.0000 0.0000 22044.7995 -27188.7297 311.5262 -49233.5292 -26933.0757 310.2937 16.1645 16.9229 311108.6172 4.5117 4.1420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 -393.48 165.205 222.209 165.205 -584.39 -248.118 222.209 -248.118 -778.667 GPRESSURE: 70500 -150.143 216.244 353.367 12.7851 -638.682 -203.181 274.144 -225.652 -810.942 PRESSAVG: 70500 -2.5351 -16.1386 2.05156 -16.1386 -6.21636 -20.8428 2.05156 -20.8428 -7.39485 GPRESSAVG: 70500 -2.80216 -16.5669 4.2308 -14.8873 -6.72121 -20.2058 3.43941 -22.8528 -8.35726 TIMING: 70500 CPU: 604.278, 0.00840683/step Wall: 604.278, 0.00840683/step, 0.0688893 hours remaining, 3826.472656 MB of memory in use. ENERGY: 70500 1876.2404 10483.3455 6877.3462 82.2200 -67415.7424 -927.5226 0.0000 0.0000 22188.0361 -26836.0766 313.5503 -49024.1128 -26537.9990 311.9871 -585.5124 -533.2556 312010.2531 -5.3821 -5.9602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 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 LDB: ============= START OF LOAD BALANCING ============== 606.103 LDB: ============== END OF LOAD BALANCING =============== 606.103 LDB: =============== DONE WITH MIGRATION ================ 606.104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 606.439 LDB: Largest compute 3225 load 0.037627 is 12.7% of average load 0.295654 LDB: Average compute 0.010223 is 3.5% of average load 0.295654 LDB: TIME 606.442 LOAD: AVG 0.295654 MAX 0.321357 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 606.444 LOAD: AVG 0.295654 MAX 0.321357 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: TIME 606.448 LOAD: AVG 0.295654 MAX 0.31151 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 606.451 LDB: =============== DONE WITH MIGRATION ================ 606.453 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 209.182 185.797 -234.785 185.797 471.174 319.385 -234.785 319.385 252.083 GPRESSURE: 71000 339.066 111.177 -210.106 237.348 393.498 402.696 -82.809 209.025 204.974 PRESSAVG: 71000 -3.74857 -32.7205 33.3304 -32.7205 -11.2294 7.30324 33.3304 7.30324 7.79171 GPRESSAVG: 71000 -3.43112 -32.5053 32.5863 -33.4044 -12.1483 7.45869 33.306 6.27915 7.15415 TIMING: 71000 CPU: 608.511, 0.00846493/step Wall: 608.511, 0.00846493/step, 0.0681897 hours remaining, 3826.472656 MB of memory in use. ENERGY: 71000 1860.6598 10385.9918 6934.4069 80.7801 -67997.9925 -547.1982 0.0000 0.0000 21859.6382 -27423.7138 308.9096 -49283.3520 -27393.2469 311.7293 310.8129 312.5131 310700.0104 -2.3954 -2.8084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -128.439 35.0468 219.443 35.0468 -736.748 -55.8988 219.443 -55.8988 -585.344 GPRESSURE: 71500 -105.432 -32.9772 202.879 -49.5681 -601.287 -176.856 54.0284 21.0605 -649.089 PRESSAVG: 71500 10.5162 34.125 -7.06101 34.125 2.09188 34.4652 -7.06101 34.4652 12.6222 GPRESSAVG: 71500 10.7284 33.9957 -6.1704 34.4735 3.70599 33.5545 -9.57249 34.1301 14.0727 TIMING: 71500 CPU: 612.697, 0.00837332/step Wall: 612.697, 0.00837332/step, 0.0662888 hours remaining, 3826.472656 MB of memory in use. ENERGY: 71500 1908.9910 10208.8854 6869.8834 81.9555 -67847.5736 -661.7136 0.0000 0.0000 21976.9158 -27462.6561 310.5669 -49439.5719 -27382.9457 310.0640 -483.5104 -451.9356 309965.4421 8.4101 9.5024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 323.575 437.974 -16.5178 437.974 325.91 -184.327 -16.5178 -184.327 -23.6467 GPRESSURE: 72000 380.054 147.224 -54.4309 290.86 257.862 -252.57 103.671 23.7636 54.607 PRESSAVG: 72000 -0.277896 -35.5597 -43.4744 -35.5597 -9.0144 26.1246 -43.4744 26.1246 3.89127 GPRESSAVG: 72000 0.266507 -35.3462 -43.7471 -32.9019 -10.664 23.9815 -44.7691 21.5329 4.10974 TIMING: 72000 CPU: 616.949, 0.0085038/step Wall: 616.949, 0.0085038/step, 0.0661406 hours remaining, 3826.472656 MB of memory in use. ENERGY: 72000 1826.7195 10375.4664 6891.3472 80.7213 -67862.3973 -718.8903 0.0000 0.0000 21974.1401 -27432.8931 310.5277 -49407.0332 -27263.5036 309.8818 208.6127 230.8411 311466.4380 -1.8003 -2.0959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 619.6 LDB: ============== END OF LOAD BALANCING =============== 619.6 LDB: =============== DONE WITH MIGRATION ================ 619.601 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 619.935 LDB: Largest compute 996 load 0.041421 is 14.1% of average load 0.294771 LDB: Average compute 0.010203 is 3.5% of average load 0.294771 LDB: TIME 619.937 LOAD: AVG 0.294771 MAX 0.323452 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 619.94 LOAD: AVG 0.294771 MAX 0.323452 PROXIES: TOTAL 1103 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 619.945 LOAD: AVG 0.294771 MAX 0.3109 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 619.947 LDB: =============== DONE WITH MIGRATION ================ 619.949 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -339.748 144.324 -119.286 144.324 -321.24 -134.646 -119.286 -134.646 -86.6721 GPRESSURE: 72500 -277.847 -94.0864 -106.254 366.239 -186.333 -13.8174 -57.2661 23.897 -208.498 PRESSAVG: 72500 -25.5284 -19.6379 -12.4618 -19.6379 2.61278 17.2623 -12.4618 17.2623 -10.7013 GPRESSAVG: 72500 -24.3739 -19.1012 -12.5113 -19.0723 2.94748 16.0283 -12.4196 15.7877 -9.53019 TIMING: 72500 CPU: 621.178, 0.00845746/step Wall: 621.178, 0.00845746/step, 0.0646056 hours remaining, 3826.472656 MB of memory in use. ENERGY: 72500 1863.3609 10361.3387 6896.6504 71.7421 -67911.3805 -534.8473 0.0000 0.0000 21985.8383 -27267.2974 310.6930 -49253.1357 -27071.5585 309.8639 -249.2201 -224.2261 311735.1080 -11.2056 -10.3189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 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 73000 TO 310 KELVIN. PRESSURE: 73000 104.247 41.6789 -384.361 41.6789 -120.655 324.512 -384.361 324.512 218.73 GPRESSURE: 73000 42.5851 -77.1572 -352.6 102.078 -107.626 165.531 -274.033 420.496 270.448 PRESSAVG: 73000 4.56065 -5.23157 -40.0808 -5.23157 -25.3001 -17.7462 -40.0808 -17.7462 -13.5113 GPRESSAVG: 73000 4.45626 -6.35953 -37.4952 -4.74838 -25.4021 -18.6707 -41.5497 -17.4005 -13.3419 TIMING: 73000 CPU: 625.429, 0.00850162/step Wall: 625.429, 0.00850162/step, 0.0637622 hours remaining, 3826.472656 MB of memory in use. ENERGY: 73000 1833.5440 10264.5660 6960.2304 85.5680 -67885.4821 -656.6112 0.0000 0.0000 21964.6432 -27433.5417 310.3935 -49398.1849 -27239.3256 309.3931 67.4407 68.4690 311274.6717 -11.4169 -11.4292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 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 73500 TO 310 KELVIN. PRESSURE: 73500 -412.719 -15.5042 348.448 -15.5042 -277.367 197.257 348.448 197.257 -347.907 GPRESSURE: 73500 -432.261 137.98 360.378 -29.7504 -190.049 330.906 228.27 251.831 -328.209 PRESSAVG: 73500 2.0727 -32.8481 -68.7631 -32.8481 -16.0888 25.0834 -68.7631 25.0834 -3.60434 GPRESSAVG: 73500 2.49878 -34.6415 -67.811 -32.0197 -14.7213 26.2453 -68.9208 25.4003 -5.7038 TIMING: 73500 CPU: 629.686, 0.00851333/step Wall: 629.686, 0.00851333/step, 0.0626676 hours remaining, 3826.472656 MB of memory in use. ENERGY: 73500 1840.4858 10353.1919 6938.5201 78.0992 -67922.1230 -553.7115 0.0000 0.0000 21789.1090 -27476.4285 307.9129 -49265.5374 -27416.7694 309.5455 -345.9976 -316.8400 311310.9339 -5.8735 -5.9754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 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 LDB: ============= START OF LOAD BALANCING ============== 633.214 LDB: ============== END OF LOAD BALANCING =============== 633.214 LDB: =============== DONE WITH MIGRATION ================ 633.215 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 633.552 LDB: Largest compute 2966 load 0.037856 is 12.8% of average load 0.294645 LDB: Average compute 0.010208 is 3.5% of average load 0.294645 LDB: TIME 633.554 LOAD: AVG 0.294645 MAX 0.323929 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 633.557 LOAD: AVG 0.294645 MAX 0.323929 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 633.561 LOAD: AVG 0.294645 MAX 0.31078 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 633.564 LDB: =============== DONE WITH MIGRATION ================ 633.566 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 -799.281 -250.441 120.311 -250.441 -548.138 348.756 120.311 348.756 -1218.14 GPRESSURE: 74000 -589.894 -263.696 -58.1472 -82.8764 -626.987 219.587 154.315 377.629 -1215.18 PRESSAVG: 74000 -5.02535 -22.8676 -5.06697 -22.8676 2.62991 60.3824 -5.06697 60.3824 2.11677 GPRESSAVG: 74000 -3.93905 -20.8419 -7.69238 -22.7562 4.34784 58.6117 -5.68957 57.0094 0.764831 TIMING: 74000 CPU: 633.949, 0.00852767/step Wall: 633.949, 0.00852767/step, 0.0615887 hours remaining, 3826.472656 MB of memory in use. ENERGY: 74000 1878.2237 10359.2502 6900.1293 91.8760 -67841.8207 -620.0579 0.0000 0.0000 21824.9296 -27407.4698 308.4191 -49232.3993 -27221.0321 308.5729 -855.1872 -810.6880 311442.5706 -0.0929 0.3912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 -594.329 193.301 129.046 193.301 -370.372 -238.919 129.046 -238.919 -290.438 GPRESSURE: 74500 -610.909 172.789 74.8476 15.5114 -368.421 -182.889 143.782 -97.317 -216.147 PRESSAVG: 74500 -0.760632 -66.5906 -7.31236 -66.5906 -2.90833 5.65494 -7.31236 5.65494 2.19623 GPRESSAVG: 74500 0.273026 -67.1972 -8.46121 -68.3629 -4.9989 5.09796 -5.68475 4.64433 0.63436 TIMING: 74500 CPU: 638.195, 0.00849211/step Wall: 638.195, 0.00849211/step, 0.0601525 hours remaining, 3826.472656 MB of memory in use. ENERGY: 74500 1872.5060 10252.0296 6824.5686 82.8637 -67842.9573 -690.4127 0.0000 0.0000 21814.0505 -27687.3516 308.2654 -49501.4021 -27588.8990 309.4849 -418.3798 -398.4922 311369.8370 -0.4909 -1.3638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 305.512 -178.563 201.419 -178.563 -338.044 -125.666 201.419 -125.666 -730.875 GPRESSURE: 75000 150.007 -47.9535 255.702 -280.776 -234.399 -96.9619 33.3293 -114.533 -622.401 PRESSAVG: 75000 -13.8748 -61.874 -35.68 -61.874 -8.53715 -20.4452 -35.68 -20.4452 9.2469 GPRESSAVG: 75000 -14.971 -64.8596 -37.1103 -62.8768 -6.85203 -22.4344 -35.713 -21.6577 9.10011 TIMING: 75000 CPU: 642.452, 0.00851319/step Wall: 642.452, 0.00851319/step, 0.0591194 hours remaining, 3826.472656 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 1888.1537 10500.0015 6875.9191 81.0240 -67935.7598 -573.1883 0.0000 0.0000 22010.8425 -27153.0072 311.0463 -49163.8498 -26833.2169 308.5287 -254.4689 -235.5976 310880.5437 -4.3884 -4.2410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 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 LDB: ============= START OF LOAD BALANCING ============== 646.82 LDB: ============== END OF LOAD BALANCING =============== 646.82 LDB: =============== DONE WITH MIGRATION ================ 646.821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 647.161 LDB: Largest compute 142 load 0.040553 is 13.7% of average load 0.295283 LDB: Average compute 0.010247 is 3.5% of average load 0.295283 LDB: TIME 647.164 LOAD: AVG 0.295283 MAX 0.323413 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 647.166 LOAD: AVG 0.295283 MAX 0.323413 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 647.17 LOAD: AVG 0.295283 MAX 0.311466 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 647.173 LDB: =============== DONE WITH MIGRATION ================ 647.176 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 338.768 -18.6325 216.436 -18.6325 138.05 -94.6032 216.436 -94.6032 -3.8226 GPRESSURE: 75500 304.005 -77.4845 238.217 168.473 317.614 -114.431 -63.3243 20.251 -145.111 PRESSAVG: 75500 -8.03301 -87.5711 -54.14 -87.5711 0.765794 47.5212 -54.14 47.5212 3.38063 GPRESSAVG: 75500 -7.49095 -89.6967 -51.4131 -88.3559 3.58801 47.24 -53.6552 47.2686 2.72325 TIMING: 75500 CPU: 646.713, 0.00852238/step Wall: 646.713, 0.00852237/step, 0.0579995 hours remaining, 3826.472656 MB of memory in use. ENERGY: 75500 1831.7915 10250.0956 6886.7707 86.2796 -67741.7402 -720.4421 0.0000 0.0000 22177.2180 -27230.0270 313.3975 -49407.2449 -26987.6532 310.8749 157.6651 158.8357 310969.1203 -1.2955 -0.3932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 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 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 -357.093 -366.693 216.614 -366.693 -443.392 251.51 216.614 251.51 -331.217 GPRESSURE: 76000 -456.549 -236.226 102.865 -427.885 -227.399 262.552 261.931 160.661 -287.607 PRESSAVG: 76000 -3.80521 -32.8937 12.9016 -32.8937 13.1558 62.9537 12.9016 62.9537 -3.16245 GPRESSAVG: 76000 -3.66833 -32.9713 11.543 -31.1563 12.1422 62.3353 14.114 63.988 -2.0407 TIMING: 76000 CPU: 650.936, 0.00844493/step Wall: 650.936, 0.00844494/step, 0.0562996 hours remaining, 3826.472656 MB of memory in use. ENERGY: 76000 1903.8327 10347.7806 6875.3636 83.1315 -67723.9311 -648.6544 0.0000 0.0000 21901.9636 -27260.5135 309.5077 -49162.4770 -27072.0595 310.8891 -377.2341 -323.8513 310499.1563 2.0627 2.1444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 115.283 122.595 -67.5548 122.595 -600.275 199.454 -67.5548 199.454 -171.778 GPRESSURE: 76500 53.1211 -2.15471 7.24979 158.321 -483.558 209.043 -122.224 121.598 -204.179 PRESSAVG: 76500 6.95641 -23.5015 21.5056 -23.5015 -0.791126 55.4428 21.5056 55.4428 -4.3096 GPRESSAVG: 76500 6.54813 -26.0058 20.7851 -21.0382 -0.143487 55.2384 22.3136 57.8514 -5.52133 TIMING: 76500 CPU: 655.154, 0.00843615/step Wall: 655.154, 0.00843615/step, 0.0550693 hours remaining, 3826.472656 MB of memory in use. ENERGY: 76500 1920.4666 10331.7950 6818.3433 77.1995 -67292.0101 -877.2890 0.0000 0.0000 21967.5407 -27053.9539 310.4344 -49021.4947 -26933.4554 311.2825 -218.9234 -211.5387 311630.0548 0.6186 0.2944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 660.37 LDB: ============== END OF LOAD BALANCING =============== 660.371 LDB: =============== DONE WITH MIGRATION ================ 660.372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 660.711 LDB: Largest compute 142 load 0.042294 is 14.3% of average load 0.295029 LDB: Average compute 0.010218 is 3.5% of average load 0.295029 LDB: TIME 660.713 LOAD: AVG 0.295029 MAX 0.323427 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 660.716 LOAD: AVG 0.295029 MAX 0.323427 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 660.72 LOAD: AVG 0.295029 MAX 0.311192 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 660.722 LDB: =============== DONE WITH MIGRATION ================ 660.724 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 593.503 249.467 -419.365 249.467 -210.827 -208.493 -419.365 -208.493 -210.285 GPRESSURE: 77000 520.055 240.347 -296.718 17.6048 -327.814 -313.928 -43.1885 -282.943 108.95 PRESSAVG: 77000 3.95764 -53.8198 -30.2607 -53.8198 9.46543 5.89326 -30.2607 5.89326 -9.55185 GPRESSAVG: 77000 3.13133 -51.6488 -30.2312 -52.1521 9.44574 5.10475 -31.5095 5.66684 -7.39496 TIMING: 77000 CPU: 659.427, 0.0085468/step Wall: 659.427, 0.0085468/step, 0.0546046 hours remaining, 3826.472656 MB of memory in use. ENERGY: 77000 1858.3794 10394.2804 6890.6994 75.9678 -67604.8815 -661.3019 0.0000 0.0000 21802.0664 -27244.7899 308.0960 -49046.8564 -27217.6304 311.9168 57.4637 100.3971 311015.3695 1.2904 1.7274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -290.233 -182.901 254.944 -182.901 -885.613 -22.2305 254.944 -22.2305 -438.066 GPRESSURE: 77500 -305.745 -217.324 165.716 -264.814 -612.882 -164.043 62.8402 8.03376 -647.018 PRESSAVG: 77500 -18.2632 -9.64135 14.91 -9.64135 11.3193 -78.221 14.91 -78.221 5.74113 GPRESSAVG: 77500 -18.9737 -9.81852 15.5445 -11.4268 11.4547 -78.7501 12.7368 -75.3729 7.0941 TIMING: 77500 CPU: 663.638, 0.00842193/step Wall: 663.638, 0.00842193/step, 0.0526371 hours remaining, 3826.472656 MB of memory in use. ENERGY: 77500 1896.4593 10256.2685 6892.7026 81.5270 -67636.4137 -750.3827 0.0000 0.0000 22014.4598 -27245.3792 311.0974 -49259.8390 -27133.9594 310.5903 -537.9705 -521.8816 310468.9896 -0.4009 -0.1416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 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 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 -423.5 -396.538 343.69 -396.538 -149.064 133.089 343.69 133.089 418.349 GPRESSURE: 78000 -307.376 -461.387 358.222 -322.993 -63.6445 125.495 237.523 74.7056 297.4 PRESSAVG: 78000 7.50028 -52.538 47.1666 -52.538 12.5547 -42.2218 47.1666 -42.2218 5.00949 GPRESSAVG: 78000 8.01503 -49.0231 48.1479 -56.0198 11.0073 -41.4377 46.7212 -40.3261 5.89547 TIMING: 78000 CPU: 667.879, 0.0084825/step Wall: 667.879, 0.0084825/step, 0.0518375 hours remaining, 3826.472656 MB of memory in use. ENERGY: 78000 1862.2030 10287.0775 6830.5595 82.0611 -67758.6063 -599.3752 0.0000 0.0000 21953.8297 -27342.2507 310.2407 -49296.0805 -27123.0048 308.6002 -51.4048 -24.5403 310393.0039 8.3548 8.3059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -33.1218 -55.8071 -60.3544 -55.8071 -433.23 98.7945 -60.3544 98.7945 324.775 GPRESSURE: 78500 171.449 31.2036 20.1862 -78.9256 -444.561 -106.569 -148.643 228.342 223.358 PRESSAVG: 78500 18.9594 -37.405 -39.822 -37.405 -0.484236 23.4891 -39.822 23.4891 -7.40648 GPRESSAVG: 78500 18.3485 -36.5686 -39.5609 -35.1352 -0.107319 22.4338 -38.1065 22.8324 -8.08162 TIMING: 78500 CPU: 672.113, 0.00846754/step Wall: 672.113, 0.00846754/step, 0.05057 hours remaining, 3826.472656 MB of memory in use. ENERGY: 78500 1855.0998 10344.7269 6853.3124 89.0131 -67913.2654 -537.6787 0.0000 0.0000 21971.6456 -27337.1462 310.4924 -49308.7918 -27167.4060 309.3502 -47.1924 -16.5846 310883.7953 3.6896 3.3865 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 ============== 673.936 LDB: ============== END OF LOAD BALANCING =============== 673.936 LDB: =============== DONE WITH MIGRATION ================ 673.937 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 674.276 LDB: Largest compute 114 load 0.037607 is 12.8% of average load 0.294736 LDB: Average compute 0.010217 is 3.5% of average load 0.294736 LDB: TIME 674.28 LOAD: AVG 0.294736 MAX 0.332058 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 674.281 LOAD: AVG 0.294736 MAX 0.332058 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 674.286 LOAD: AVG 0.294736 MAX 0.310594 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 674.289 LDB: =============== DONE WITH MIGRATION ================ 674.291 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 147.951 -27.6877 127.062 -27.6877 350.267 -2.35427 127.062 -2.35427 17.6705 GPRESSURE: 79000 108.437 -157.944 159.895 -12.6623 399.33 174.326 -112.107 -72.8842 58.767 PRESSAVG: 79000 -26.7925 -68.9671 -10.7848 -68.9671 -6.25588 -17.3372 -10.7848 -17.3372 -14.0662 GPRESSAVG: 79000 -26.5619 -69.6882 -11.5119 -68.724 -7.89607 -19.2895 -13.4477 -13.2526 -11.8659 TIMING: 79000 CPU: 676.436, 0.00864541/step Wall: 676.436, 0.00864541/step, 0.0504316 hours remaining, 3826.472656 MB of memory in use. ENERGY: 79000 1851.9324 10203.0649 6801.4290 80.2593 -68099.4295 -478.8683 0.0000 0.0000 21986.0304 -27655.5818 310.6957 -49641.6122 -27443.7339 309.3633 171.9626 188.8446 310525.4555 -15.7048 -15.4413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 544.621 -57.1292 -53.8495 -57.1292 -211.203 115.76 -53.8495 115.76 202.158 GPRESSURE: 79500 555.814 -32.4133 3.09738 87.2118 -194.266 131.253 -257.833 76.6796 196.123 PRESSAVG: 79500 10.4294 -27.0403 25.7649 -27.0403 14.1272 3.8623 25.7649 3.8623 -10.5826 GPRESSAVG: 79500 9.55852 -27.4566 26.2524 -27.7168 15.1572 5.44154 27.8894 3.86161 -8.52415 TIMING: 79500 CPU: 680.661, 0.00845099/step Wall: 680.661, 0.00845099/step, 0.0481237 hours remaining, 3826.472656 MB of memory in use. ENERGY: 79500 1820.6675 10387.7658 6852.8935 80.3027 -68155.2613 -372.1399 0.0000 0.0000 22012.3582 -27373.4135 311.0677 -49385.7717 -27190.3798 309.3892 178.5257 185.8904 310178.4882 4.6580 5.3972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 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 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 -256.653 -391.419 343.965 -391.419 201.798 133.077 343.965 133.077 -70.5997 GPRESSURE: 80000 -301.285 -257.758 222.746 -295.496 157.536 75.2019 337.155 508.027 114.158 PRESSAVG: 80000 8.90801 6.12075 58.1286 6.12075 6.53716 19.9232 58.1286 19.9232 9.42741 GPRESSAVG: 80000 7.42322 6.33165 58.5553 3.31182 8.73877 17.6504 58.7164 21.4396 9.80374 TIMING: 80000 CPU: 684.926, 0.00852982/step Wall: 684.926, 0.00852982/step, 0.0473879 hours remaining, 3826.472656 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 1905.6657 10420.7581 6859.2324 78.0402 -67794.0895 -690.1948 0.0000 0.0000 21948.1647 -27272.4232 310.1606 -49220.5879 -27031.9615 310.7650 -41.8182 -9.8635 310273.3707 8.2909 8.6552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 687.598 LDB: ============== END OF LOAD BALANCING =============== 687.598 LDB: =============== DONE WITH MIGRATION ================ 687.599 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 687.941 LDB: Largest compute 140 load 0.040189 is 13.6% of average load 0.295827 LDB: Average compute 0.010262 is 3.5% of average load 0.295827 LDB: TIME 687.945 LOAD: AVG 0.295827 MAX 0.326061 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 687.947 LOAD: AVG 0.295827 MAX 0.326061 PROXIES: TOTAL 1102 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 687.953 LOAD: AVG 0.295827 MAX 0.312066 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 687.956 LDB: =============== DONE WITH MIGRATION ================ 687.959 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 -352.836 174.034 57.0904 174.034 -525.715 203.522 57.0904 203.522 -218.049 GPRESSURE: 80500 -274.166 124.103 -85.9802 99.2315 -594.175 194.006 -31.945 -116.6 -190.307 PRESSAVG: 80500 0.828553 5.036 79.0684 5.036 -1.17966 -8.72957 79.0684 -8.72957 -2.98497 GPRESSAVG: 80500 1.80291 3.84673 77.8153 1.17103 -0.0811255 -9.5362 81.1351 -8.21221 -2.16659 TIMING: 80500 CPU: 689.216, 0.00857871/step Wall: 689.216, 0.00857871/step, 0.046468 hours remaining, 3826.472656 MB of memory in use. ENERGY: 80500 1877.3698 10314.1068 6894.0331 82.1475 -67946.4939 -606.4844 0.0000 0.0000 21923.6411 -27461.6799 309.8140 -49385.3210 -27269.4323 310.6501 -365.5334 -352.8825 310343.3748 -1.1120 -0.1483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 64.1751 -236.935 -100.477 -236.935 -336.321 -80.0087 -100.477 -80.0087 374.029 GPRESSURE: 81000 78.4666 -102.816 -145.73 -350.437 -359.306 20.7007 -5.17861 -131.153 466.062 PRESSAVG: 81000 11.9358 -20.3767 64.3005 -20.3767 3.5513 25.9717 64.3005 25.9717 3.12516 GPRESSAVG: 81000 13.0115 -20.4231 65.7902 -19.2302 3.6622 27.0137 62.5118 27.0744 2.69458 TIMING: 81000 CPU: 693.44, 0.00844954/step Wall: 693.44, 0.00844954/step, 0.0445948 hours remaining, 3826.472656 MB of memory in use. ENERGY: 81000 1898.8245 10339.8356 6843.5662 89.1743 -67865.9558 -543.1933 0.0000 0.0000 21862.7626 -27374.9858 308.9537 -49237.7484 -27235.5154 310.0753 33.9613 61.7408 310228.2386 6.2041 6.4561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 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 81500 TO 310 KELVIN. PRESSURE: 81500 68.7374 195.226 432.227 195.226 483.367 -456.964 432.227 -456.964 231.181 GPRESSURE: 81500 144.754 -29.9007 204.154 356.358 440.922 -370.647 297.26 -572.762 270.744 PRESSAVG: 81500 19.3487 11.927 58.2187 11.927 2.41469 53.0913 58.2187 53.0913 -15.2906 GPRESSAVG: 81500 19.6985 12.8733 58.5773 10.0012 1.49826 52.4019 59.5014 55.6426 -15.1323 TIMING: 81500 CPU: 697.732, 0.00858329/step Wall: 697.732, 0.00858329/step, 0.0441086 hours remaining, 3826.472656 MB of memory in use. ENERGY: 81500 1846.7559 10407.2116 6878.2479 69.1282 -67976.0998 -618.6239 0.0000 0.0000 21957.7577 -27435.6224 310.2962 -49393.3801 -27214.1946 309.2082 261.0950 285.4731 311875.6147 2.1576 2.0215 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 ============== 701.246 LDB: ============== END OF LOAD BALANCING =============== 701.246 LDB: =============== DONE WITH MIGRATION ================ 701.247 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 701.588 LDB: Largest compute 159 load 0.040912 is 13.8% of average load 0.295436 LDB: Average compute 0.010216 is 3.5% of average load 0.295436 LDB: TIME 701.592 LOAD: AVG 0.295436 MAX 0.322786 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 701.593 LOAD: AVG 0.295436 MAX 0.322786 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 701.598 LOAD: AVG 0.295436 MAX 0.311617 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 701.601 LDB: =============== DONE WITH MIGRATION ================ 701.603 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 82000 TO 310 KELVIN. PRESSURE: 82000 -262.828 347.704 359.982 347.704 -1608.77 -11.4596 359.982 -11.4596 -619.797 GPRESSURE: 82000 -74.3291 361.958 254.108 288.872 -1462.53 25.7523 466.06 -188.694 -886.713 PRESSAVG: 82000 -10.8349 15.3637 71.4333 15.3637 6.1021 -47.2162 71.4333 -47.2162 0.635683 GPRESSAVG: 82000 -8.97298 14.5793 70.7679 14.0357 5.32677 -47.5375 70.8265 -44.8195 0.653879 TIMING: 82000 CPU: 701.975, 0.00848541/step Wall: 701.975, 0.00848541/step, 0.0424271 hours remaining, 3826.472656 MB of memory in use. ENERGY: 82000 1895.1249 10353.1457 6869.7993 92.7312 -67752.8492 -754.1975 0.0000 0.0000 21985.0922 -27311.1533 310.6824 -49296.2455 -27039.1968 309.5786 -830.4658 -807.8574 311370.1210 -1.3657 -0.9974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 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 82500 TO 310 KELVIN. PRESSURE: 82500 -541.118 69.4389 161.754 69.4389 -464.42 -144.852 161.754 -144.852 -1074.79 GPRESSURE: 82500 -467.552 20.4935 244.142 68.8794 -421.562 -120.803 314.06 -12.7328 -1051.05 PRESSAVG: 82500 8.29935 20.8581 49.2913 20.8581 7.52472 2.95218 49.2913 2.95218 0.0290025 GPRESSAVG: 82500 8.49773 18.2779 49.2772 19.7951 8.61879 4.06902 46.2223 3.95491 -0.402202 TIMING: 82500 CPU: 706.185, 0.00841979/step Wall: 706.185, 0.00841979/step, 0.0409295 hours remaining, 3826.472656 MB of memory in use. ENERGY: 82500 1887.6029 10372.8536 6890.5440 89.9872 -67689.7565 -692.5435 0.0000 0.0000 22065.1880 -27076.1243 311.8143 -49141.3123 -26813.5271 309.8673 -693.4415 -646.7204 311322.5215 5.2844 5.5714 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 REASSIGNING VELOCITIES AT STEP 83000 TO 310 KELVIN. PRESSURE: 83000 432.355 -119.548 -312.15 -119.548 428.668 219.223 -312.15 219.223 162.922 GPRESSURE: 83000 436.95 -103.416 -93.2868 -78.6087 378.679 325.816 -319.256 340.771 229.417 PRESSAVG: 83000 -4.21039 -29.7859 -8.06957 -29.7859 -23.9027 -14.0988 -8.06957 -14.0988 -0.154262 GPRESSAVG: 83000 -5.02266 -28.9737 -8.92369 -29.11 -23.8384 -13.6791 -7.90394 -12.1133 -0.110681 TIMING: 83000 CPU: 710.399, 0.00842784/step Wall: 710.399, 0.00842784/step, 0.0397981 hours remaining, 3826.472656 MB of memory in use. ENERGY: 83000 1835.9980 10303.2521 6895.8996 86.0836 -67933.8406 -516.3035 0.0000 0.0000 22058.3782 -27270.5327 311.7181 -49328.9109 -27057.7318 310.6706 341.3149 348.3485 310447.9041 -9.4224 -9.6572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 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 LDB: ============= START OF LOAD BALANCING ============== 714.731 LDB: ============== END OF LOAD BALANCING =============== 714.731 LDB: =============== DONE WITH MIGRATION ================ 714.732 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 715.066 LDB: Largest compute 3225 load 0.039083 is 13.2% of average load 0.295462 LDB: Average compute 0.010205 is 3.5% of average load 0.295462 LDB: TIME 715.069 LOAD: AVG 0.295462 MAX 0.320111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 715.072 LOAD: AVG 0.295462 MAX 0.320111 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 715.073 LOAD: AVG 0.295462 MAX 0.311563 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 715.076 LDB: =============== DONE WITH MIGRATION ================ 715.078 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 375.357 178.087 243.756 178.087 202.293 133.448 243.756 133.448 1248.45 GPRESSURE: 83500 451.693 126.957 120.801 182.915 150.2 148.421 239.241 213.755 1267.39 PRESSAVG: 83500 -4.46793 -39.5972 20.3612 -39.5972 9.17818 15.9742 20.3612 15.9742 -5.26226 GPRESSAVG: 83500 -3.3378 -37.6454 18.1907 -39.3225 7.08542 14.5919 21.7806 16.2661 -4.34891 TIMING: 83500 CPU: 714.61, 0.00842387/step Wall: 714.61, 0.00842387/step, 0.0386094 hours remaining, 3826.472656 MB of memory in use. ENERGY: 83500 1853.3452 10313.8594 6895.4907 85.7382 -67722.9757 -539.9285 0.0000 0.0000 22033.2107 -27081.2599 311.3624 -49114.4706 -26791.2348 309.5251 608.7007 623.0935 312712.9625 -0.1840 -0.2004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84000 TO 310 KELVIN. PRESSURE: 84000 -554.969 -141.969 -149.551 -141.969 -642.998 -168.959 -149.551 -168.959 -666.767 GPRESSURE: 84000 -527.223 -287.392 -70.0792 -91.1281 -752.138 -163.979 -147.437 -25.4692 -496.005 PRESSAVG: 84000 7.46358 -46.9812 27.1046 -46.9812 -2.98323 51.5086 27.1046 51.5086 -5.48356 GPRESSAVG: 84000 7.09332 -49.5593 26.0627 -46.1159 -3.14109 53.7927 24.5577 52.1645 -4.73174 TIMING: 84000 CPU: 718.794, 0.00836734/step Wall: 718.794, 0.00836734/step, 0.0371882 hours remaining, 3826.472656 MB of memory in use. ENERGY: 84000 1905.5943 10333.7804 6849.1900 82.4930 -67689.2332 -686.0853 0.0000 0.0000 21909.6542 -27294.6066 309.6164 -49204.2608 -27104.8242 310.3077 -621.5781 -591.7887 311574.5724 -0.3344 -0.2598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 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 84500 TO 310 KELVIN. PRESSURE: 84500 -654.871 -309.994 -177.938 -309.994 -170.531 -160.701 -177.938 -160.701 -232.002 GPRESSURE: 84500 -591.414 -252.312 -156.227 -269.659 115.497 -213.776 -166.526 85.6234 -467.038 PRESSAVG: 84500 -18.5375 -34.054 19.3793 -34.054 -16.094 109.577 19.3793 109.577 8.38742 GPRESSAVG: 84500 -19.8246 -30.7118 20.2107 -36.0344 -14.7114 109.209 18.656 109.538 8.90732 TIMING: 84500 CPU: 723.005, 0.00842205/step Wall: 723.005, 0.00842205/step, 0.0362616 hours remaining, 3826.472656 MB of memory in use. ENERGY: 84500 1864.7230 10330.3653 6888.1398 85.7189 -67796.6521 -713.2584 0.0000 0.0000 21960.6522 -27380.3113 310.3371 -49340.9635 -27184.8967 309.3134 -352.4680 -314.3181 310379.9581 -8.7480 -8.5429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 728.178 LDB: ============== END OF LOAD BALANCING =============== 728.178 LDB: =============== DONE WITH MIGRATION ================ 728.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 728.515 LDB: Largest compute 2996 load 0.037848 is 12.8% of average load 0.296196 LDB: Average compute 0.010227 is 3.5% of average load 0.296196 LDB: TIME 728.518 LOAD: AVG 0.296196 MAX 0.324749 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 728.52 LOAD: AVG 0.296196 MAX 0.324749 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 728.522 LOAD: AVG 0.296196 MAX 0.312348 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 728.525 LDB: =============== DONE WITH MIGRATION ================ 728.527 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 225.703 242.815 367.48 242.815 -801.845 184.013 367.48 184.013 41.6104 GPRESSURE: 85000 61.7068 140.816 486.057 208.151 -654.62 213.094 198.305 29.1067 81.1555 PRESSAVG: 85000 6.04412 0.203223 85.8344 0.203223 0.810335 56.0466 85.8344 56.0466 5.18027 GPRESSAVG: 85000 5.17677 1.75242 85.7392 0.436418 2.52145 57.3407 84.4177 57.2269 6.47261 TIMING: 85000 CPU: 727.267, 0.00852391/step Wall: 727.267, 0.00852391/step, 0.0355163 hours remaining, 3826.472656 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 1865.1385 10340.6765 6885.3677 87.4505 -67938.2806 -613.3330 0.0000 0.0000 21900.3049 -27472.6755 309.4843 -49372.9804 -27301.3366 308.8142 -178.1771 -170.5858 310700.8781 4.0116 4.7236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 -981.844 -159.341 467.332 -159.341 -93.7073 -91.7032 467.332 -91.7032 -196.267 GPRESSURE: 85500 -1001.71 -103.516 504.748 -312.184 -81.2086 98.9623 435.411 -103.995 -182.395 PRESSAVG: 85500 -6.26401 -17.1083 116.352 -17.1083 2.87845 1.70713 116.352 1.70713 -6.90772 GPRESSAVG: 85500 -6.42765 -17.1218 117.153 -18.6229 0.90654 3.42444 115.056 1.33251 -7.27636 TIMING: 85500 CPU: 731.475, 0.00841586/step Wall: 731.475, 0.00841586/step, 0.0338972 hours remaining, 3826.472656 MB of memory in use. ENERGY: 85500 1858.7893 10251.3722 6935.4085 88.5900 -67575.3798 -742.5742 0.0000 0.0000 22101.0615 -27082.7324 312.3213 -49183.7940 -26819.0677 309.8810 -423.9394 -421.7701 310811.1601 -3.4311 -4.2658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 -41.8363 81.1749 394.253 81.1749 -671.619 -10.1291 394.253 -10.1291 -232.567 GPRESSURE: 86000 -113.956 -49.3101 468.864 223.271 -517.372 57.4087 332.97 -153.127 -202.117 PRESSAVG: 86000 -12.4823 -87.0823 78.0026 -87.0823 12.6169 80.3599 78.0026 80.3599 -1.02507 GPRESSAVG: 86000 -11.2699 -86.2091 78.6963 -85.2985 13.2179 79.7591 76.4223 81.3841 -1.41845 TIMING: 86000 CPU: 735.716, 0.00848093/step Wall: 735.716, 0.00848093/step, 0.0329814 hours remaining, 3826.472656 MB of memory in use. ENERGY: 86000 1878.0588 10348.7594 6884.4231 77.3095 -67791.8226 -646.7720 0.0000 0.0000 21904.3553 -27345.6884 309.5415 -49250.0438 -27245.5765 311.0329 -315.3410 -277.8150 310339.3591 -0.2968 0.1765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 -683.996 75.1918 183.86 75.1918 198.936 256.124 183.86 256.124 -997.183 GPRESSURE: 86500 -708.854 21.6127 314.734 121.636 313.936 289.83 120.178 287.546 -1005.93 PRESSAVG: 86500 -2.48892 -30.0985 30.8755 -30.0985 15.477 1.18006 30.8755 1.18006 16.1001 GPRESSAVG: 86500 -4.26817 -28.6994 31.4293 -27.6581 15.7092 -0.48955 31.0406 2.80567 16.1994 TIMING: 86500 CPU: 739.916, 0.00840187/step Wall: 739.916, 0.00840187/step, 0.031507 hours remaining, 3826.472656 MB of memory in use. ENERGY: 86500 1958.7944 10205.1568 6886.9010 81.6870 -67709.0183 -609.0509 0.0000 0.0000 21974.3887 -27211.1411 310.5312 -49185.5298 -27054.3589 309.5388 -494.0812 -466.9478 311617.4528 9.6961 9.2135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 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 LDB: ============= START OF LOAD BALANCING ============== 741.739 LDB: ============== END OF LOAD BALANCING =============== 741.739 LDB: =============== DONE WITH MIGRATION ================ 741.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 742.08 LDB: Largest compute 798 load 0.038699 is 13.1% of average load 0.295616 LDB: Average compute 0.010197 is 3.4% of average load 0.295616 LDB: TIME 742.083 LOAD: AVG 0.295616 MAX 0.320721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 742.085 LOAD: AVG 0.295616 MAX 0.320721 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 742.088 LOAD: AVG 0.295616 MAX 0.311835 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 742.09 LDB: =============== DONE WITH MIGRATION ================ 742.093 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 591.655 289.84 -110.201 289.84 701.252 -135.991 -110.201 -135.991 -314.678 GPRESSURE: 87000 449.985 98.5553 -216.79 261.213 826.882 -255.233 2.04495 -103.202 -203.712 PRESSAVG: 87000 3.50975 -48.5281 30.0632 -48.5281 -7.56892 -15.6955 30.0632 -15.6955 -7.21734 GPRESSAVG: 87000 3.17641 -51.4687 28.6141 -48.4079 -7.55874 -14.9656 28.7236 -16.8051 -7.77409 TIMING: 87000 CPU: 744.15, 0.00846725/step Wall: 744.15, 0.00846725/step, 0.0305762 hours remaining, 3826.472656 MB of memory in use. ENERGY: 87000 1876.8689 10323.9149 6908.3635 80.3571 -67831.0165 -456.3544 0.0000 0.0000 21937.4366 -27160.4299 310.0090 -49097.8665 -26927.5125 310.1993 326.0765 357.7181 310601.3666 -3.7588 -4.0521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -137.616 -63.6388 341.374 -63.6388 -6.09199 -218.818 341.374 -218.818 341.931 GPRESSURE: 87500 -154.74 139.04 453.326 -129.071 46.2217 -113.557 332.044 2.21849 388.186 PRESSAVG: 87500 -0.24444 -48.7874 56.0968 -48.7874 -7.53741 17.8394 56.0968 17.8394 4.04002 GPRESSAVG: 87500 0.878082 -45.6564 55.3158 -49.9456 -7.25639 18.0966 55.2888 19.9844 3.05288 TIMING: 87500 CPU: 748.356, 0.00841208/step Wall: 748.356, 0.00841208/step, 0.0292086 hours remaining, 3826.472656 MB of memory in use. ENERGY: 87500 1883.3387 10445.3896 6865.9863 68.2770 -67920.2669 -524.8440 0.0000 0.0000 22025.9711 -27156.1481 311.2601 -49182.1192 -26982.0534 310.9260 66.0741 93.2225 310527.4097 -1.2473 -1.1085 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 -543.805 -157.933 -346.351 -157.933 -304.803 83.5981 -346.351 83.5981 -761.537 GPRESSURE: 88000 -551.689 165.853 -119.807 -86.5018 -172.718 171 -169.778 84.9494 -722.439 PRESSAVG: 88000 -12.9701 -18.8134 35.5955 -18.8134 8.0448 34.7944 35.5955 34.7944 -1.89183 GPRESSAVG: 88000 -12.0032 -18.2406 37.1476 -19.2113 6.72195 34.9133 33.9571 35.405 -1.01692 TIMING: 88000 CPU: 752.568, 0.00842374/step Wall: 752.568, 0.00842374/step, 0.0280791 hours remaining, 3826.472656 MB of memory in use. ENERGY: 88000 1875.6340 10251.1506 6934.1012 80.0442 -68087.3582 -584.2051 0.0000 0.0000 22045.4988 -27485.1345 311.5361 -49530.6333 -27225.7941 309.5455 -536.7147 -482.2822 310113.4843 -2.2724 -2.0994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 755.216 LDB: ============== END OF LOAD BALANCING =============== 755.216 LDB: =============== DONE WITH MIGRATION ================ 755.217 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 755.551 LDB: Largest compute 135 load 0.037230 is 12.6% of average load 0.296198 LDB: Average compute 0.010247 is 3.5% of average load 0.296198 LDB: TIME 755.553 LOAD: AVG 0.296198 MAX 0.319042 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 755.556 LOAD: AVG 0.296198 MAX 0.319042 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 755.558 LOAD: AVG 0.296198 MAX 0.31223 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 755.561 LDB: =============== DONE WITH MIGRATION ================ 755.563 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 141.973 -189.159 311.24 -189.159 38.1084 -251.158 311.24 -251.158 1204.1 GPRESSURE: 88500 178.636 -157.428 341.303 -80.6787 147.424 -248.055 110.473 -304.531 1056.79 PRESSAVG: 88500 -0.590139 -35.365 -10.8163 -35.365 8.74567 18.5502 -10.8163 18.5502 6.39111 GPRESSAVG: 88500 1.16957 -37.852 -9.25899 -36.7408 10.7913 16.7702 -12.0466 19.7212 2.92946 TIMING: 88500 CPU: 756.762, 0.00838853/step Wall: 756.762, 0.00838853/step, 0.0267967 hours remaining, 3826.472656 MB of memory in use. ENERGY: 88500 1861.9234 10368.8485 6905.8148 85.4539 -68027.4774 -606.8880 0.0000 0.0000 22110.8201 -27301.5048 312.4592 -49412.3249 -27088.2212 309.2124 461.3926 460.9506 309561.2215 4.8489 4.9635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 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 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 -437.376 137.101 -135.377 137.101 -544.428 87.1641 -135.377 87.1641 -1167.19 GPRESSURE: 89000 -442.34 175.441 -77.9445 99.6186 -482.628 97.5614 -148.086 157.186 -1097.39 PRESSAVG: 89000 2.45099 -6.23752 -21.7782 -6.23752 6.83568 -8.01736 -21.7782 -8.01736 4.69945 GPRESSAVG: 89000 2.48389 -6.89476 -21.3264 -4.47618 7.09089 -7.73154 -21.1812 -5.04608 4.96872 TIMING: 89000 CPU: 760.999, 0.00847328/step Wall: 760.999, 0.00847328/step, 0.0258906 hours remaining, 3826.472656 MB of memory in use. ENERGY: 89000 1867.7370 10314.6367 6870.8412 86.4819 -67656.1260 -735.7840 0.0000 0.0000 21946.7671 -27305.4461 310.1408 -49252.2132 -27030.4332 309.7411 -716.3315 -674.1176 311804.6549 4.6620 4.8478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 -267.92 108.727 77.3872 108.727 218.696 104.012 77.3872 104.012 237.491 GPRESSURE: 89500 -221.939 58.5266 263.361 -17.0432 323.003 269.667 11.5545 -25.793 219.102 PRESSAVG: 89500 2.21252 1.81061 -38.2009 1.81061 -0.390086 37.3888 -38.2009 37.3888 -2.92644 GPRESSAVG: 89500 1.90041 2.52801 -37.1876 0.518418 -0.90731 37.6525 -38.444 39.2942 -3.43885 TIMING: 89500 CPU: 765.194, 0.00838924/step Wall: 765.193, 0.00838924/step, 0.0244686 hours remaining, 3826.472656 MB of memory in use. ENERGY: 89500 1885.9699 10355.2633 6878.1226 83.6761 -67825.6462 -750.6278 0.0000 0.0000 22037.3084 -27335.9336 311.4203 -49373.2420 -27106.0738 310.3271 62.7553 106.7219 309285.5980 -0.3680 -0.8152 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 ============== 768.707 LDB: ============== END OF LOAD BALANCING =============== 768.707 LDB: =============== DONE WITH MIGRATION ================ 768.708 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 769.045 LDB: Largest compute 159 load 0.039871 is 13.4% of average load 0.297436 LDB: Average compute 0.010268 is 3.5% of average load 0.297436 LDB: TIME 769.048 LOAD: AVG 0.297436 MAX 0.324288 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 769.05 LOAD: AVG 0.297436 MAX 0.324288 PROXIES: TOTAL 1101 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3826.47 MB LDB: TIME 769.053 LOAD: AVG 0.297436 MAX 0.313659 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 769.055 LDB: =============== DONE WITH MIGRATION ================ 769.057 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 314.932 -33.7386 -90.6382 -33.7386 -360.622 -77.1646 -90.6382 -77.1646 67.7248 GPRESSURE: 90000 257.617 -10.3542 -120.585 -135.864 -221.633 38.1505 -187.76 -131.569 96.1076 PRESSAVG: 90000 7.70404 8.06572 -69.5783 8.06572 5.96988 57.8335 -69.5783 57.8335 -7.57938 GPRESSAVG: 90000 5.1258 8.16041 -69.8648 7.97266 5.37529 57.8816 -69.3244 57.0177 -7.94346 TIMING: 90000 CPU: 769.46, 0.00853341/step Wall: 769.46, 0.00853341/step, 0.0237039 hours remaining, 3826.472656 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 1862.2597 10275.1460 6870.4198 85.2408 -67831.2192 -529.8176 0.0000 0.0000 21876.7442 -27391.2262 309.1513 -49267.9705 -27192.6335 309.8381 7.3449 44.0307 310057.7275 2.0315 0.8525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 -400.255 328.904 -38.2231 328.904 -615.12 157.201 -38.2231 157.201 -300.907 GPRESSURE: 90500 -514.796 433.364 27.8542 442.473 -553.001 301.031 -23.0823 -73.8838 -275.341 PRESSAVG: 90500 4.9094 37.1229 7.43286 37.1229 -10.6999 9.84185 7.43286 9.84185 0.918872 GPRESSAVG: 90500 4.47687 36.044 6.31634 39.7997 -12.7477 9.6959 9.29737 8.42052 -0.17313 TIMING: 90500 CPU: 773.751, 0.00858213/step Wall: 773.751, 0.00858213/step, 0.0226473 hours remaining, 3826.472656 MB of memory in use. ENERGY: 90500 1834.3688 10332.6057 6907.2575 99.6905 -67640.3741 -634.0590 0.0000 0.0000 21863.3274 -27237.1833 308.9617 -49100.5107 -27129.9146 310.3937 -438.7606 -447.7129 311731.6377 -1.6239 -2.8147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 -300.95 326.597 -469.48 326.597 -569.401 51.0971 -469.48 51.0971 -133.966 GPRESSURE: 91000 -214.229 269.824 -589.415 190.03 -468.986 -72.7934 -444.117 -147.036 -212.792 PRESSAVG: 91000 2.3929 8.49976 -0.302437 8.49976 -8.50216 -5.60327 -0.302437 -5.60327 -15.8524 GPRESSAVG: 91000 1.45878 9.51029 -1.08889 8.15069 -9.34287 -5.41536 0.723748 -4.98448 -16.8284 TIMING: 91000 CPU: 778.029, 0.00855628/step Wall: 778.029, 0.00855628/step, 0.0213907 hours remaining, 3826.472656 MB of memory in use. ENERGY: 91000 1891.5610 10397.3721 6896.1956 71.5135 -67871.0970 -672.0392 0.0000 0.0000 21866.4504 -27420.0437 309.0059 -49286.4941 -27347.8340 310.5059 -334.7725 -298.6693 309753.9806 -7.3205 -8.2375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 782.386 LDB: ============== END OF LOAD BALANCING =============== 782.386 LDB: =============== DONE WITH MIGRATION ================ 782.388 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 782.726 LDB: Largest compute 140 load 0.040378 is 13.6% of average load 0.296167 LDB: Average compute 0.010253 is 3.5% of average load 0.296167 LDB: TIME 782.729 LOAD: AVG 0.296167 MAX 0.324821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 782.732 LOAD: AVG 0.296167 MAX 0.324821 PROXIES: TOTAL 1100 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: TIME 782.734 LOAD: AVG 0.296167 MAX 0.312278 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 782.737 LDB: =============== DONE WITH MIGRATION ================ 782.739 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 -510.997 -222.604 -232.152 -222.604 15.1703 560.502 -232.152 560.502 166.281 GPRESSURE: 91500 -228.205 -207.955 -189.263 -203.946 -68.4882 541.325 -185.964 463.507 39.9651 PRESSAVG: 91500 11.8032 -19.1935 -21.9458 -19.1935 -1.95019 35.1955 -21.9458 35.1955 10.5486 GPRESSAVG: 91500 12.69 -20.2873 -21.457 -18.7935 -3.63594 34.4507 -23.9784 35.4822 9.6653 TIMING: 91500 CPU: 782.298, 0.00853634/step Wall: 782.298, 0.00853634/step, 0.0201552 hours remaining, 3826.472656 MB of memory in use. ENERGY: 91500 1861.5709 10386.7291 6890.4866 79.8226 -67565.6967 -910.3420 0.0000 0.0000 21968.1684 -27289.2610 310.4433 -49257.4295 -27133.2574 310.9068 -109.8486 -85.5760 309760.1162 6.8005 6.2398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 -146.512 112.508 -76.9519 112.508 175.159 170.077 -76.9519 170.077 -383.076 GPRESSURE: 92000 -304.338 6.90808 -172.856 205.499 372.278 83.5367 -168.798 238.572 -308.684 PRESSAVG: 92000 6.50957 -13.8306 28.1912 -13.8306 7.87078 14.8709 28.1912 14.8709 17.1641 GPRESSAVG: 92000 4.35366 -13.5036 26.9363 -13.4314 7.09457 14.3612 28.2821 14.3721 18.2544 TIMING: 92000 CPU: 786.547, 0.00849958/step Wall: 786.547, 0.00849958/step, 0.018888 hours remaining, 3826.472656 MB of memory in use. ENERGY: 92000 1924.9334 10329.1218 6847.1851 87.8977 -67817.3630 -718.2045 0.0000 0.0000 21805.5376 -27540.8917 308.1451 -49346.4294 -27476.5843 310.0155 -118.1429 -80.2481 309248.4823 10.5148 9.9009 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 10.6086 247.244 -93.7376 247.244 -12.2041 147.057 -93.7376 147.057 9.39272 GPRESSURE: 92500 0.653588 13.9799 -175.749 248.859 171.45 129.077 -175.405 284.593 -59.7411 PRESSAVG: 92500 11.8452 -58.2779 -10.6103 -58.2779 8.62462 -35.3423 -10.6103 -35.3423 -7.01267 GPRESSAVG: 92500 10.1319 -57.4256 -11.5126 -58.3883 10.0137 -36.4555 -11.7001 -35.1102 -6.6717 TIMING: 92500 CPU: 790.821, 0.00854773/step Wall: 790.821, 0.00854773/step, 0.0178078 hours remaining, 3826.472656 MB of memory in use. ENERGY: 92500 1904.1639 10252.7098 6879.2444 77.7226 -68186.2106 -411.8533 0.0000 0.0000 21970.8954 -27513.3279 310.4818 -49484.2233 -27303.1454 309.1601 2.5991 37.4541 310725.3243 4.4857 4.4913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 796.024 LDB: ============== END OF LOAD BALANCING =============== 796.025 LDB: =============== DONE WITH MIGRATION ================ 796.026 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 796.367 LDB: Largest compute 135 load 0.039473 is 13.4% of average load 0.295572 LDB: Average compute 0.010223 is 3.5% of average load 0.295572 LDB: TIME 796.369 LOAD: AVG 0.295572 MAX 0.325691 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 796.372 LOAD: AVG 0.295572 MAX 0.325691 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: TIME 796.374 LOAD: AVG 0.295572 MAX 0.311785 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 796.377 LDB: =============== DONE WITH MIGRATION ================ 796.379 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 -507.336 -84.7752 -12.7463 -84.7752 -52.2487 56.5524 -12.7463 56.5524 -866.007 GPRESSURE: 93000 -308.043 -8.55329 -131.142 -105.14 -212.069 -20.7041 92.7732 164.77 -733.366 PRESSAVG: 93000 -6.12623 -9.00264 5.53167 -9.00264 7.97232 8.90488 5.53167 8.90488 6.59504 GPRESSAVG: 93000 -5.12989 -7.90609 5.43747 -7.89968 8.31282 8.08154 5.42174 8.65321 7.68235 TIMING: 93000 CPU: 795.083, 0.00852405/step Wall: 795.083, 0.00852405/step, 0.0165745 hours remaining, 3826.472656 MB of memory in use. ENERGY: 93000 1883.4143 10248.7616 6908.2355 98.8774 -67779.9630 -649.2039 0.0000 0.0000 22079.2706 -27210.6075 312.0133 -49289.8781 -26999.0122 309.0433 -475.1972 -417.8261 310418.8637 2.8137 3.6218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -196.959 169.748 128.968 169.748 509.64 240.123 128.968 240.123 482.404 GPRESSURE: 93500 -124.581 271.843 -48.1161 11.0012 462.184 123.573 226.463 203.113 477.534 PRESSAVG: 93500 -3.94202 70.6911 -7.92554 70.6911 -4.031 -74.4138 -7.92554 -74.4138 2.92031 GPRESSAVG: 93500 -1.76715 70.1733 -7.52457 71.4774 -3.5758 -73.7628 -6.07591 -73.1249 4.61758 TIMING: 93500 CPU: 799.308, 0.00844884/step Wall: 799.308, 0.00844884/step, 0.0152549 hours remaining, 3826.472656 MB of memory in use. ENERGY: 93500 1915.9127 10108.9446 6814.9958 84.2846 -67877.4198 -394.6061 0.0000 0.0000 21998.5973 -27349.2909 310.8733 -49347.8881 -27200.7045 309.9301 265.0284 271.7121 310387.8573 -1.6842 -0.2418 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 -12.2813 -317.532 260.454 -317.532 365.767 -257.559 260.454 -257.559 -344.91 GPRESSURE: 94000 25.6755 -302.638 305.489 -266.66 323.611 -420.802 297.991 -237.931 -278.631 PRESSAVG: 94000 9.01008 7.43983 -27.5807 7.43983 -6.89339 -51.9522 -27.5807 -51.9522 -12.8348 GPRESSAVG: 94000 8.05028 9.93237 -26.3089 7.65056 -7.09941 -50.7352 -27.3626 -50.6169 -12.5094 TIMING: 94000 CPU: 803.61, 0.00860463/step Wall: 803.61, 0.00860463/step, 0.014341 hours remaining, 3826.472656 MB of memory in use. ENERGY: 94000 1882.5481 10253.1140 6837.0564 77.1346 -67834.0760 -478.7049 0.0000 0.0000 21944.4687 -27318.4591 310.1084 -49262.9278 -27176.7669 310.3473 2.8584 23.5518 310287.8516 -3.5727 -3.8529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 134.909 -79.7998 128.363 -79.7998 311.83 -287.872 128.363 -287.872 132.507 GPRESSURE: 94500 402.482 -268.036 238.113 -217.308 318.725 -297.885 70.6725 -335.01 -64.8311 PRESSAVG: 94500 1.90626 4.48535 -48.7236 4.48535 5.57915 35.9591 -48.7236 35.9591 -13.7543 GPRESSAVG: 94500 2.06651 2.00111 -50.6844 2.74243 5.98876 37.177 -50.0965 35.1639 -14.1864 TIMING: 94500 CPU: 807.899, 0.0085788/step Wall: 807.899, 0.0085788/step, 0.0131065 hours remaining, 3826.472656 MB of memory in use. ENERGY: 94500 1870.4919 10339.2490 6887.3389 81.0753 -67751.7532 -613.8857 0.0000 0.0000 22035.7621 -27151.7218 311.3985 -49187.4839 -26951.6690 309.8127 193.0821 218.7919 310493.4311 -2.0896 -2.0437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 809.722 LDB: ============== END OF LOAD BALANCING =============== 809.722 LDB: =============== DONE WITH MIGRATION ================ 809.723 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 810.062 LDB: Largest compute 3223 load 0.042232 is 14.2% of average load 0.296365 LDB: Average compute 0.010259 is 3.5% of average load 0.296365 LDB: TIME 810.065 LOAD: AVG 0.296365 MAX 0.327719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 810.067 LOAD: AVG 0.296365 MAX 0.327719 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: TIME 810.07 LOAD: AVG 0.296365 MAX 0.312407 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 810.073 LDB: =============== DONE WITH MIGRATION ================ 810.076 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 -473.464 20.9385 116.026 20.9385 264.03 -417.885 116.026 -417.885 97.3187 GPRESSURE: 95000 -477.105 -0.203974 -24.7441 209.494 367.868 -544.98 182.349 -379.916 169.999 PRESSAVG: 95000 -4.1156 39.7692 -35.5618 39.7692 -20.9257 -8.90814 -35.5618 -8.90814 17.0326 GPRESSAVG: 95000 -4.84943 40.1145 -34.2079 40.0885 -21.5055 -10.6095 -35.4746 -7.63399 18.4015 TIMING: 95000 CPU: 812.175, 0.00855083/step Wall: 812.175, 0.00855083/step, 0.0118762 hours remaining, 3826.472656 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 1809.5309 10358.4315 6807.5837 93.4981 -67761.8600 -617.9462 0.0000 0.0000 22098.6461 -27212.1160 312.2871 -49310.7620 -26993.3474 310.1646 -37.3716 20.2541 310705.9154 -2.6696 -2.6512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 327.942 136.468 55.5073 136.468 486.211 138.683 55.5073 138.683 873.249 GPRESSURE: 95500 340.24 65.5705 -58.7586 151.298 617.829 20.5905 67.6627 77.4346 808.636 PRESSAVG: 95500 8.505 72.228 -12.5371 72.228 9.78874 -50.758 -12.5371 -50.758 -1.86661 GPRESSAVG: 95500 8.12323 71.4587 -10.9083 71.8877 10.5577 -49.5243 -11.841 -52.1116 -1.35355 TIMING: 95500 CPU: 816.458, 0.00856546/step Wall: 816.458, 0.00856546/step, 0.0107068 hours remaining, 3826.472656 MB of memory in use. ENERGY: 95500 1911.6017 10385.8336 6880.6985 86.9224 -67732.5204 -631.0831 0.0000 0.0000 21797.8407 -27300.7066 308.0363 -49098.5474 -27187.8675 309.9935 562.4677 588.9016 310306.7901 5.4757 5.7758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 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 96000 TO 310 KELVIN. PRESSURE: 96000 552.214 -310.723 -401.303 -310.723 122.956 248.11 -401.303 248.11 -363.44 GPRESSURE: 96000 454.257 -178.259 -429.307 -159.346 170.03 178.591 -120.867 340.667 -308.231 PRESSAVG: 96000 7.63968 43.0264 -8.78569 43.0264 -0.873555 -25.271 -8.78569 -25.271 10.5741 GPRESSAVG: 96000 4.92406 45.0137 -6.92963 43.3304 -0.579932 -21.2887 -10.4505 -23.5961 10.5175 TIMING: 96000 CPU: 820.759, 0.0086027/step Wall: 820.759, 0.00860271/step, 0.00955856 hours remaining, 3826.472656 MB of memory in use. ENERGY: 96000 1852.5538 10297.9797 6850.3127 77.6692 -67758.2393 -463.5332 0.0000 0.0000 22018.6985 -27124.5587 311.1573 -49143.2571 -26929.6549 310.2893 103.9098 105.3522 311258.3309 5.7801 4.9539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 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 LDB: ============= START OF LOAD BALANCING ============== 823.464 LDB: ============== END OF LOAD BALANCING =============== 823.464 LDB: =============== DONE WITH MIGRATION ================ 823.465 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 823.806 LDB: Largest compute 135 load 0.040044 is 13.5% of average load 0.296228 LDB: Average compute 0.010245 is 3.5% of average load 0.296228 LDB: TIME 823.809 LOAD: AVG 0.296228 MAX 0.320333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 823.811 LOAD: AVG 0.296228 MAX 0.320333 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: TIME 823.816 LOAD: AVG 0.296228 MAX 0.312367 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 823.819 LDB: =============== DONE WITH MIGRATION ================ 823.821 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 -529.466 -149.219 160.256 -149.219 -16.2316 -43.7128 160.256 -43.7128 -728.881 GPRESSURE: 96500 -341.918 -92.8049 227.233 -167.304 -64.1875 224.584 -68.2713 -8.66597 -728.573 PRESSAVG: 96500 -3.30404 42.0107 -46.8925 42.0107 9.18757 35.579 -46.8925 35.579 -5.07604 GPRESSAVG: 96500 -3.26402 40.9923 -45.1459 41.5771 9.35934 35.1779 -51.2212 35.4059 -4.39224 TIMING: 96500 CPU: 825.048, 0.00857781/step Wall: 825.048, 0.00857781/step, 0.00833954 hours remaining, 3826.472656 MB of memory in use. ENERGY: 96500 1815.5112 10267.3463 6815.6969 92.0633 -67755.0134 -568.8696 0.0000 0.0000 21923.6091 -27409.6561 309.8136 -49333.2652 -27236.8501 309.8537 -424.8596 -378.2261 311433.2530 0.2692 0.5677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 -330.321 -317.8 70.964 -317.8 -46.869 180.968 70.964 180.968 -42.8601 GPRESSURE: 97000 -400.551 -284.454 216.018 -147.958 68.6327 120.103 95.7779 174.742 -115.079 PRESSAVG: 97000 0.167866 -6.75912 -11.234 -6.75912 -14.3261 -40.8711 -11.234 -40.8711 -4.7101 GPRESSAVG: 97000 -0.928026 -7.98831 -11.3696 -6.55683 -12.8528 -39.9871 -10.698 -39.4671 -6.0983 TIMING: 97000 CPU: 829.313, 0.00853033/step Wall: 829.313, 0.00853033/step, 0.00710861 hours remaining, 3826.472656 MB of memory in use. ENERGY: 97000 1892.6476 10270.5773 6849.3178 79.3674 -67661.9244 -584.8004 0.0000 0.0000 22061.9172 -27092.8975 311.7681 -49154.8147 -26950.6678 310.6105 -140.0166 -148.9991 312188.3196 -6.2894 -6.6264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 77.5785 -165.365 323.531 -165.365 475.549 -44.128 323.531 -44.128 10.919 GPRESSURE: 97500 155.523 -15.6004 373.564 -220.704 376.177 10.6067 623.423 6.10424 79.7475 PRESSAVG: 97500 -6.82937 1.08673 55.4073 1.08673 -1.96321 -25.8885 55.4073 -25.8885 13.2983 GPRESSAVG: 97500 -4.84705 -0.28699 55.9812 0.207282 -0.490065 -27.0687 55.8471 -25.5636 13.5255 TIMING: 97500 CPU: 833.562, 0.00849788/step Wall: 833.562, 0.00849788/step, 0.00590131 hours remaining, 3826.472656 MB of memory in use. ENERGY: 97500 1837.9301 10431.8875 6869.2784 74.6260 -67786.2677 -635.3121 0.0000 0.0000 21797.0104 -27410.8473 308.0246 -49207.8577 -27308.0771 310.8236 188.0154 203.8158 310465.1859 1.5019 2.7295 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 ============== 837.081 LDB: ============== END OF LOAD BALANCING =============== 837.081 LDB: =============== DONE WITH MIGRATION ================ 837.082 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 837.423 LDB: Largest compute 159 load 0.040722 is 13.7% of average load 0.297131 LDB: Average compute 0.010259 is 3.5% of average load 0.297131 LDB: TIME 837.426 LOAD: AVG 0.297131 MAX 0.320596 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3826.47 MB LDB: TIME 837.428 LOAD: AVG 0.297131 MAX 0.320596 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: TIME 837.432 LOAD: AVG 0.297131 MAX 0.313437 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3826.47 MB LDB: ============== END OF LOAD BALANCING =============== 837.434 LDB: =============== DONE WITH MIGRATION ================ 837.436 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 209.193 -299.174 4.62646 -299.174 580.768 -255.45 4.62646 -255.45 352.643 GPRESSURE: 98000 199.605 -490.21 -139.994 -343.166 565.989 -115.08 -7.92229 -406.251 383.23 PRESSAVG: 98000 5.61194 -27.6965 16.8769 -27.6965 9.12208 2.18036 16.8769 2.18036 15.5242 GPRESSAVG: 98000 6.22826 -29.4529 16.9984 -29.7798 6.61505 3.44678 17.355 2.37118 17.1563 TIMING: 98000 CPU: 837.833, 0.00854213/step Wall: 837.833, 0.00854213/step, 0.00474563 hours remaining, 3832.472656 MB of memory in use. ENERGY: 98000 1860.3678 10307.4081 6843.9708 83.0955 -67971.7667 -632.1924 0.0000 0.0000 22071.7224 -27437.3944 311.9067 -49509.1169 -27275.1636 309.5474 380.8681 382.9412 309452.0399 10.0861 9.9999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -347.637 -125.902 -131.868 -125.902 -387.795 -28.406 -131.868 -28.406 -1169.87 GPRESSURE: 98500 -263.923 -122.08 -41.2479 -248.134 -415.837 -106.326 -3.99853 -84.2536 -1135.24 PRESSAVG: 98500 -12.4993 4.56867 17.779 4.56867 1.14422 -4.87767 17.779 -4.87767 13.1437 GPRESSAVG: 98500 -14.6054 7.04445 16.8696 5.01334 1.13272 -4.99918 18.517 -6.12365 13.8611 TIMING: 98500 CPU: 842.075, 0.00848487/step Wall: 842.075, 0.00848487/step, 0.00353536 hours remaining, 3832.472656 MB of memory in use. ENERGY: 98500 1908.0266 10313.7929 6868.5395 91.2847 -67739.0741 -659.9992 0.0000 0.0000 22201.8452 -27015.5843 313.7455 -49217.4295 -26790.9925 309.9179 -635.0999 -604.9986 311722.4692 0.5962 0.1295 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 REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 -278.392 388.26 -126.779 388.26 -633.879 23.1173 -126.779 23.1173 210.903 GPRESSURE: 99000 -179.286 355.023 -91.2061 287.884 -630.915 19.7201 -126.252 114.918 102.297 PRESSAVG: 99000 -2.52676 53.0512 71.0692 53.0512 2.56062 -39.8765 71.0692 -39.8765 -5.43589 GPRESSAVG: 99000 -3.55486 51.0668 70.7286 54.0719 2.53113 -39.743 69.3617 -38.633 -4.50351 TIMING: 99000 CPU: 846.319, 0.00848807/step Wall: 846.319, 0.00848807/step, 0.0023578 hours remaining, 3832.472656 MB of memory in use. ENERGY: 99000 1842.7336 10292.0386 6903.5999 84.3190 -67556.4813 -642.3080 0.0000 0.0000 21691.9451 -27384.1532 306.5398 -49076.0983 -27370.4747 311.7205 -233.7893 -235.9679 311502.5794 -1.8007 -1.8424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 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 LDB: ============= START OF LOAD BALANCING ============== 850.696 LDB: ============== END OF LOAD BALANCING =============== 850.697 LDB: =============== DONE WITH MIGRATION ================ 850.698 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 851.036 LDB: Largest compute 2996 load 0.037652 is 12.7% of average load 0.295645 LDB: Average compute 0.010215 is 3.5% of average load 0.295645 LDB: TIME 851.039 LOAD: AVG 0.295645 MAX 0.317821 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.47 MB LDB: TIME 851.041 LOAD: AVG 0.295645 MAX 0.317821 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.47 MB LDB: TIME 851.043 LOAD: AVG 0.295645 MAX 0.311778 PROXIES: TOTAL 1099 MAXPE 19 MAXPATCH 16 RefineTorusLB MEM: 3832.47 MB LDB: ============== END OF LOAD BALANCING =============== 851.046 LDB: =============== DONE WITH MIGRATION ================ 851.048 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 -324.136 -295.762 -181.029 -295.762 -202.544 -368.444 -181.029 -368.444 131.306 GPRESSURE: 99500 -474.066 -328.874 -215.673 -240.158 94.6738 -244.549 -60.6313 -241.558 121.113 PRESSAVG: 99500 -8.33672 16.4535 23.141 16.4535 -8.34161 -34.6775 23.141 -34.6775 -11.8201 GPRESSAVG: 99500 -10.4544 17.4428 21.5032 14.7415 -6.96472 -34.3901 23.7712 -34.2779 -10.4836 TIMING: 99500 CPU: 850.598, 0.00855641/step Wall: 850.598, 0.00855641/step, 0.00118839 hours remaining, 3832.472656 MB of memory in use. ENERGY: 99500 1813.7649 10343.8743 6923.0861 77.9094 -67509.3993 -737.3111 0.0000 0.0000 21967.5708 -27120.5049 310.4348 -49088.0756 -26863.6172 309.4100 -131.7914 -86.0932 311224.6355 -9.4995 -9.3009 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 390.094 -20.3709 325.812 -20.3709 96.9936 128.978 325.812 128.978 -287.965 GPRESSURE: 100000 268.169 11.7634 148.479 -34.6454 123.981 305.412 388.775 -41.4326 -86.6365 PRESSAVG: 100000 -16.7297 -8.52963 -6.92384 -8.52963 -1.86061 -104.852 -6.92384 -104.852 -1.02937 GPRESSAVG: 100000 -17.4924 -8.85033 -6.55216 -8.24451 -1.38964 -103.086 -6.77848 -106.25 0.253458 TIMING: 100000 CPU: 854.83, 0.00846402/step Wall: 854.83, 0.00846402/step, 0 hours remaining, 3832.472656 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 1830.6270 10253.1149 6861.7878 75.1175 -67570.9384 -704.9924 0.0000 0.0000 21986.5967 -27268.6868 310.7037 -49255.2835 -27093.7051 311.0065 66.3742 101.8380 311269.8602 -6.5399 -6.2095 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: 856.842773 CPUTime: 856.842773 Memory: 3832.472656 MB End of program Application 6219044 resources: utime ~109337s, stime ~402s, Rss ~44964, inblocks ~109115, outblocks ~943338