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 nid00161 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0780189 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 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 74.6967 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 0.000438311 0.000240009 0.000215916 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 1394812543 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: 1.05542 Info: TIME FOR READING PDB FILE: 0.1083 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 = 1.00883 g/cm^3 Info: ATOM DENSITY = 0.103952 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.39153 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.00049901 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.210426 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.000475883 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000241041 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 -0.0487683 0.0470202 -0.0433565 Info: LARGEST PATCH (54) HAS 423 ATOMS Info: Startup phase 4 took 0.0246651 s, 3327.2 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 0.00790286 s, 3327.2 MB of memory in use Info: Startup phase 6 took 0.00604606 s, 3327.2 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0107229 s, 3327.2 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 0.00880122 s, 3327.2 MB of memory in use Info: Startup phase 9 took 0.000233889 s, 3327.2 MB of memory in use Info: Startup phase 10 took 7.39098e-05 s, 3327.2 MB of memory in use Info: Finished startup at 1.66162 s, 3327.2 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -38.438 -223.941 -421.268 -223.941 291.778 -68.6843 -421.268 -68.6843 -386.84 GPRESSURE: 0 24.1985 75.6323 -492.753 -190.208 234.035 -202.821 -214.22 43.0133 -300.181 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1878.8550 10330.8806 6871.6789 84.1486 -67782.2503 -561.6309 0.0000 0.0000 21952.1042 -27226.2140 310.2163 -49178.3182 -27049.3732 310.2163 -44.5000 -13.9825 310778.7059 -44.5000 -13.9825 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.78264 LDB: ============== END OF LOAD BALANCING =============== 1.78299 LDB: =============== DONE WITH MIGRATION ================ 1.78393 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.2067 LDB: Largest compute 1158 load 0.092485 is 38.6% of average load 0.239299 LDB: Average compute 0.009731 is 4.1% of average load 0.239299 LDB: Partitioning computes with target load 0.023930 LDB: Partitioning compute 148 with load 0.055262 by 3 LDB: Partitioning compute 1576 with load 0.068208 by 3 LDB: Partitioning compute 1580 with load 0.026417 by 2 LDB: Partitioning compute 128 with load 0.051331 by 3 LDB: Partitioning compute 1136 with load 0.077675 by 4 LDB: Partitioning compute 1150 with load 0.026866 by 2 LDB: Partitioning compute 102 with load 0.060008 by 3 LDB: Partitioning compute 564 with load 0.089761 by 4 LDB: Partitioning compute 568 with load 0.025040 by 2 LDB: Partitioning compute 578 with load 0.030993 by 2 LDB: Partitioning compute 107 with load 0.054213 by 3 LDB: Partitioning compute 674 with load 0.082260 by 4 LDB: Partitioning compute 688 with load 0.029329 by 2 LDB: Partitioning compute 87 with load 0.045968 by 2 LDB: Partitioning compute 234 with load 0.069404 by 3 LDB: Partitioning compute 248 with load 0.026998 by 2 LDB: Partitioning compute 165 with load 0.052920 by 3 LDB: Partitioning compute 1950 with load 0.076867 by 4 LDB: Partitioning compute 1964 with load 0.028752 by 2 LDB: Partitioning compute 112 with load 0.051021 by 3 LDB: Partitioning compute 784 with load 0.069179 by 3 LDB: Partitioning compute 788 with load 0.025036 by 2 LDB: Partitioning compute 91 with load 0.050882 by 3 LDB: Partitioning compute 322 with load 0.085742 by 4 LDB: Partitioning compute 326 with load 0.025673 by 2 LDB: Partitioning compute 336 with load 0.032994 by 2 LDB: Partitioning compute 110 with load 0.049605 by 3 LDB: Partitioning compute 740 with load 0.070231 by 3 LDB: Partitioning compute 93 with load 0.062332 by 3 LDB: Partitioning compute 366 with load 0.089833 by 4 LDB: Partitioning compute 370 with load 0.024743 by 2 LDB: Partitioning compute 380 with load 0.031461 by 2 LDB: Partitioning compute 129 with load 0.060624 by 3 LDB: Partitioning compute 1158 with load 0.092485 by 4 LDB: Partitioning compute 1162 with load 0.025615 by 2 LDB: Partitioning compute 1172 with load 0.032143 by 2 LDB: Partitioning compute 131 with load 0.043833 by 2 LDB: Partitioning compute 1202 with load 0.068164 by 3 LDB: Partitioning compute 1216 with load 0.030000 by 2 LDB: Partitioning compute 103 with load 0.052996 by 3 LDB: Partitioning compute 586 with load 0.076893 by 4 LDB: Partitioning compute 600 with load 0.029547 by 2 LDB: Partitioning compute 162 with load 0.048862 by 3 LDB: Partitioning compute 1884 with load 0.066766 by 3 LDB: Partitioning compute 1898 with load 0.025491 by 2 LDB: Partitioning compute 136 with load 0.050446 by 3 LDB: Partitioning compute 1312 with load 0.073442 by 4 LDB: Partitioning compute 1326 with load 0.028600 by 2 LDB: Partitioning compute 111 with load 0.045815 by 2 LDB: Partitioning compute 762 with load 0.069498 by 3 LDB: Partitioning compute 157 with load 0.047951 by 3 LDB: Partitioning compute 1774 with load 0.075883 by 4 LDB: Partitioning compute 1788 with load 0.025329 by 2 LDB: Partitioning compute 149 with load 0.047674 by 2 LDB: Partitioning compute 1598 with load 0.074127 by 4 LDB: Partitioning compute 1612 with load 0.027014 by 2 LDB: Partitioning compute 101 with load 0.052764 by 3 LDB: Partitioning compute 542 with load 0.089055 by 4 LDB: Partitioning compute 546 with load 0.024590 by 2 LDB: Partitioning compute 556 with load 0.031009 by 2 LDB: Partitioning compute 104 with load 0.054231 by 3 LDB: Partitioning compute 608 with load 0.087064 by 4 LDB: Partitioning compute 612 with load 0.025917 by 2 LDB: Partitioning compute 622 with load 0.029914 by 2 LDB: Partitioning compute 122 with load 0.047735 by 2 LDB: Partitioning compute 1004 with load 0.081143 by 4 LDB: Partitioning compute 1008 with load 0.024101 by 2 LDB: Partitioning compute 1018 with load 0.027038 by 2 LDB: Partitioning compute 84 with load 0.055958 by 3 LDB: Partitioning compute 168 with load 0.092118 by 4 LDB: Partitioning compute 172 with load 0.025310 by 2 LDB: Partitioning compute 182 with load 0.034693 by 2 LDB: Partitioning compute 143 with load 0.052166 by 3 LDB: Partitioning compute 1466 with load 0.073030 by 4 LDB: Partitioning compute 1480 with load 0.026227 by 2 LDB: Partitioning compute 99 with load 0.045881 by 2 LDB: Partitioning compute 498 with load 0.068483 by 3 LDB: Partitioning compute 512 with load 0.030101 by 2 LDB: Partitioning compute 164 with load 0.050994 by 3 LDB: Partitioning compute 1928 with load 0.077746 by 4 LDB: Partitioning compute 1942 with load 0.029023 by 2 LDB: Partitioning compute 121 with load 0.051347 by 3 LDB: Partitioning compute 982 with load 0.076991 by 4 LDB: Partitioning compute 986 with load 0.026917 by 2 LDB: Partitioning compute 996 with load 0.028201 by 2 LDB: Partitioning compute 88 with load 0.049144 by 3 LDB: Partitioning compute 256 with load 0.084815 by 4 LDB: Partitioning compute 260 with load 0.025588 by 2 LDB: Partitioning compute 270 with load 0.027381 by 2 LDB: Partitioning compute 167 with load 0.040662 by 2 LDB: Partitioning compute 1994 with load 0.064222 by 3 LDB: Partitioning compute 109 with load 0.049106 by 3 LDB: Partitioning compute 718 with load 0.068558 by 3 LDB: Partitioning compute 732 with load 0.027606 by 2 LDB: Partitioning compute 108 with load 0.052124 by 3 LDB: Partitioning compute 696 with load 0.080047 by 4 LDB: Partitioning compute 710 with load 0.034026 by 2 LDB: Partitioning compute 150 with load 0.050989 by 3 LDB: Partitioning compute 1620 with load 0.065423 by 3 LDB: Partitioning compute 1634 with load 0.024619 by 2 LDB: Partitioning compute 130 with load 0.054355 by 3 LDB: Partitioning compute 1180 with load 0.072535 by 4 LDB: Partitioning compute 1194 with load 0.026979 by 2 LDB: Partitioning compute 156 with load 0.046115 by 2 LDB: Partitioning compute 1752 with load 0.068551 by 3 LDB: Partitioning compute 1766 with load 0.027825 by 2 LDB: Partitioning compute 151 with load 0.042231 by 2 LDB: Partitioning compute 1642 with load 0.065789 by 3 LDB: Partitioning compute 139 with load 0.050159 by 3 LDB: Partitioning compute 1378 with load 0.073659 by 4 LDB: Partitioning compute 1392 with load 0.030850 by 2 LDB: Partitioning compute 95 with load 0.051620 by 3 LDB: Partitioning compute 410 with load 0.085398 by 4 LDB: Partitioning compute 414 with load 0.024495 by 2 LDB: Partitioning compute 424 with load 0.030748 by 2 LDB: Partitioning compute 141 with load 0.057020 by 3 LDB: Partitioning compute 1422 with load 0.084231 by 4 LDB: Partitioning compute 1426 with load 0.027679 by 2 LDB: Partitioning compute 1436 with load 0.033137 by 2 LDB: Partitioning compute 116 with load 0.047775 by 2 LDB: Partitioning compute 872 with load 0.076493 by 4 LDB: Partitioning compute 876 with load 0.025129 by 2 LDB: Partitioning compute 886 with load 0.029947 by 2 LDB: Partitioning compute 125 with load 0.048667 by 3 LDB: Partitioning compute 1070 with load 0.067819 by 3 LDB: Partitioning compute 1084 with load 0.026307 by 2 LDB: Partitioning compute 137 with load 0.053276 by 3 LDB: Partitioning compute 1334 with load 0.079803 by 4 LDB: Partitioning compute 1348 with load 0.029339 by 2 LDB: Partitioning compute 134 with load 0.051488 by 3 LDB: Partitioning compute 1268 with load 0.071891 by 4 LDB: Partitioning compute 1282 with load 0.030912 by 2 LDB: Partitioning compute 158 with load 0.061447 by 3 LDB: Partitioning compute 1796 with load 0.086177 by 4 LDB: Partitioning compute 1800 with load 0.027273 by 2 LDB: Partitioning compute 1810 with load 0.029853 by 2 LDB: Partitioning compute 114 with load 0.048969 by 3 LDB: Partitioning compute 828 with load 0.071230 by 3 LDB: Partitioning compute 123 with load 0.051375 by 3 LDB: Partitioning compute 1026 with load 0.072971 by 4 LDB: Partitioning compute 1040 with load 0.025938 by 2 LDB: Partitioning compute 146 with load 0.057819 by 3 LDB: Partitioning compute 1532 with load 0.072273 by 4 LDB: Partitioning compute 1546 with load 0.028553 by 2 LDB: Partitioning compute 144 with load 0.050424 by 3 LDB: Partitioning compute 1488 with load 0.078293 by 4 LDB: Partitioning compute 1492 with load 0.025304 by 2 LDB: Partitioning compute 1502 with load 0.030037 by 2 LDB: Partitioning compute 145 with load 0.052683 by 3 LDB: Partitioning compute 1510 with load 0.085312 by 4 LDB: Partitioning compute 1514 with load 0.024581 by 2 LDB: Partitioning compute 1524 with load 0.032264 by 2 LDB: Partitioning compute 89 with load 0.050957 by 3 LDB: Partitioning compute 278 with load 0.075432 by 4 LDB: Partitioning compute 292 with load 0.030305 by 2 LDB: Partitioning compute 159 with load 0.052971 by 3 LDB: Partitioning compute 1818 with load 0.080255 by 4 LDB: Partitioning compute 1832 with load 0.028384 by 2 LDB: Partitioning compute 132 with load 0.053633 by 3 LDB: Partitioning compute 1224 with load 0.085723 by 4 LDB: Partitioning compute 1228 with load 0.027123 by 2 LDB: Partitioning compute 1238 with load 0.030746 by 2 LDB: Partitioning compute 118 with load 0.051216 by 3 LDB: Partitioning compute 916 with load 0.071697 by 3 LDB: Partitioning compute 930 with load 0.025014 by 2 LDB: Partitioning compute 160 with load 0.058717 by 3 LDB: Partitioning compute 1840 with load 0.082049 by 4 LDB: Partitioning compute 1854 with load 0.027152 by 2 LDB: Partitioning compute 105 with load 0.055245 by 3 LDB: Partitioning compute 630 with load 0.081273 by 4 LDB: Partitioning compute 644 with load 0.028931 by 2 LDB: Partitioning compute 153 with load 0.047864 by 3 LDB: Partitioning compute 1686 with load 0.075225 by 4 LDB: Partitioning compute 1690 with load 0.024306 by 2 LDB: Partitioning compute 1700 with load 0.028832 by 2 LDB: Partitioning compute 97 with load 0.049013 by 3 LDB: Partitioning compute 454 with load 0.069895 by 3 LDB: Partitioning compute 468 with load 0.027377 by 2 LDB: Partitioning compute 96 with load 0.057473 by 3 LDB: Partitioning compute 432 with load 0.084422 by 4 LDB: Partitioning compute 436 with load 0.026794 by 2 LDB: Partitioning compute 446 with load 0.032392 by 2 LDB: Partitioning compute 117 with load 0.048851 by 3 LDB: Partitioning compute 894 with load 0.071001 by 3 LDB: Partitioning compute 908 with load 0.027761 by 2 LDB: Partitioning compute 152 with load 0.051694 by 3 LDB: Partitioning compute 1664 with load 0.075174 by 4 LDB: Partitioning compute 1668 with load 0.025342 by 2 LDB: Partitioning compute 1678 with load 0.024946 by 2 LDB: Partitioning compute 166 with load 0.048492 by 3 LDB: Partitioning compute 1972 with load 0.064385 by 3 LDB: Partitioning compute 1986 with load 0.025403 by 2 LDB: Partitioning compute 124 with load 0.053524 by 3 LDB: Partitioning compute 1048 with load 0.079035 by 4 LDB: Partitioning compute 1062 with load 0.027153 by 2 LDB: Partitioning compute 113 with load 0.052540 by 3 LDB: Partitioning compute 806 with load 0.080078 by 4 LDB: Partitioning compute 820 with load 0.024453 by 2 LDB: Partitioning compute 90 with load 0.054055 by 3 LDB: Partitioning compute 300 with load 0.074692 by 4 LDB: Partitioning compute 314 with load 0.029280 by 2 LDB: Partitioning compute 126 with load 0.054016 by 3 LDB: Partitioning compute 1092 with load 0.075139 by 4 LDB: Partitioning compute 1096 with load 0.025162 by 2 LDB: Partitioning compute 1106 with load 0.029642 by 2 LDB: Partitioning compute 155 with load 0.052990 by 3 LDB: Partitioning compute 1730 with load 0.068736 by 3 LDB: Partitioning compute 1744 with load 0.028735 by 2 LDB: Partitioning compute 138 with load 0.061790 by 3 LDB: Partitioning compute 1356 with load 0.086554 by 4 LDB: Partitioning compute 1360 with load 0.024932 by 2 LDB: Partitioning compute 1370 with load 0.033155 by 2 LDB: Partitioning compute 98 with load 0.055724 by 3 LDB: Partitioning compute 476 with load 0.073084 by 4 LDB: Partitioning compute 490 with load 0.029262 by 2 LDB: Partitioning compute 92 with load 0.058987 by 3 LDB: Partitioning compute 344 with load 0.092476 by 4 LDB: Partitioning compute 348 with load 0.026052 by 2 LDB: Partitioning compute 358 with load 0.032458 by 2 LDB: Partitioning compute 147 with load 0.054597 by 3 LDB: Partitioning compute 1554 with load 0.085417 by 4 LDB: Partitioning compute 1568 with load 0.026719 by 2 LDB: Partitioning compute 154 with load 0.053787 by 3 LDB: Partitioning compute 1708 with load 0.081866 by 4 LDB: Partitioning compute 1712 with load 0.024270 by 2 LDB: Partitioning compute 1722 with load 0.024104 by 2 LDB: Partitioning compute 120 with load 0.057332 by 3 LDB: Partitioning compute 960 with load 0.081895 by 4 LDB: Partitioning compute 964 with load 0.026083 by 2 LDB: Partitioning compute 974 with load 0.026927 by 2 LDB: Partitioning compute 133 with load 0.054442 by 3 LDB: Partitioning compute 1246 with load 0.083557 by 4 LDB: Partitioning compute 1260 with load 0.029710 by 2 LDB: Partitioning compute 127 with load 0.053587 by 3 LDB: Partitioning compute 1114 with load 0.076451 by 4 LDB: Partitioning compute 1128 with load 0.031113 by 2 LDB: Partitioning compute 140 with load 0.043938 by 2 LDB: Partitioning compute 1400 with load 0.071990 by 4 LDB: Partitioning compute 1414 with load 0.026109 by 2 LDB: Partitioning compute 119 with load 0.044762 by 2 LDB: Partitioning compute 938 with load 0.072080 by 4 LDB: Partitioning compute 106 with load 0.047642 by 2 LDB: Partitioning compute 652 with load 0.072354 by 4 LDB: Partitioning compute 666 with load 0.025658 by 2 LDB: Partitioning compute 161 with load 0.051437 by 3 LDB: Partitioning compute 1862 with load 0.077526 by 4 LDB: Partitioning compute 1866 with load 0.024323 by 2 LDB: Partitioning compute 1876 with load 0.027282 by 2 LDB: Partitioning compute 85 with load 0.058314 by 3 LDB: Partitioning compute 190 with load 0.087316 by 4 LDB: Partitioning compute 194 with load 0.026846 by 2 LDB: Partitioning compute 204 with load 0.031587 by 2 LDB: Partitioning compute 142 with load 0.050126 by 3 LDB: Partitioning compute 1444 with load 0.077333 by 4 LDB: Partitioning compute 1458 with load 0.026776 by 2 LDB: Partitioning compute 86 with load 0.056716 by 3 LDB: Partitioning compute 212 with load 0.076564 by 4 LDB: Partitioning compute 216 with load 0.024637 by 2 LDB: Partitioning compute 226 with load 0.033984 by 2 LDB: Partitioning compute 94 with load 0.050806 by 3 LDB: Partitioning compute 388 with load 0.074903 by 4 LDB: Partitioning compute 402 with load 0.029238 by 2 LDB: Partitioning compute 135 with load 0.048178 by 3 LDB: Partitioning compute 1290 with load 0.069393 by 3 LDB: Partitioning compute 1294 with load 0.025046 by 2 LDB: Partitioning compute 1304 with load 0.028678 by 2 LDB: Partitioning compute 115 with load 0.049989 by 3 LDB: Partitioning compute 850 with load 0.071261 by 3 LDB: Partitioning compute 864 with load 0.024565 by 2 LDB: Partitioning compute 100 with load 0.053303 by 3 LDB: Partitioning compute 520 with load 0.081957 by 4 LDB: Partitioning compute 524 with load 0.024698 by 2 LDB: Partitioning compute 534 with load 0.033447 by 2 LDB: Partitioning compute 163 with load 0.046708 by 2 LDB: Partitioning compute 1906 with load 0.064379 by 3 LDB: Partitioning compute 1920 with load 0.025273 by 2 LDB: Increased migratable compute count from 2352 to 2843 LDB: Largest unpartitionable compute is 0.014769 LDB: ============== END OF LOAD BALANCING =============== 2.21155 LDB: =============== DONE WITH MIGRATION ================ 2.21717 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0131501 s/step 0.0761004 days/ns 3327.2 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.32192 LDB: ============== END OF LOAD BALANCING =============== 2.32206 LDB: =============== DONE WITH MIGRATION ================ 2.32331 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.74306 LDB: Largest compute 1590 load 0.025512 is 10.8% of average load 0.236730 LDB: Average compute 0.008018 is 3.4% of average load 0.236730 LDB: TIME 2.74617 LOAD: AVG 0.23673 MAX 0.417029 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.2 MB LDB: TIME 2.75548 LOAD: AVG 0.23673 MAX 0.283858 PROXIES: TOTAL 1024 MAXPE 18 MAXPATCH 16 TorusLB MEM: 3327.2 MB LDB: ============== END OF LOAD BALANCING =============== 2.76338 LDB: =============== DONE WITH MIGRATION ================ 2.76887 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0130019 s/step 0.0752426 days/ns 3351.2 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.15652 LDB: Largest compute 1590 load 0.034749 is 11.6% of average load 0.300490 LDB: Average compute 0.010359 is 3.4% of average load 0.300490 LDB: TIME 3.15956 LOAD: AVG 0.30049 MAX 0.377441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3393.2 MB LDB: TIME 3.16077 LOAD: AVG 0.30049 MAX 0.377441 PROXIES: TOTAL 1024 MAXPE 18 MAXPATCH 16 RefineTorusLB MEM: 3393.2 MB LDB: TIME 3.20545 LOAD: AVG 0.30049 MAX 0.316996 PROXIES: TOTAL 1160 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3393.2 MB LDB: ============== END OF LOAD BALANCING =============== 3.21032 LDB: =============== DONE WITH MIGRATION ================ 3.21302 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00968283 s/step 0.0560349 days/ns 3393.2 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.59084 LDB: Largest compute 3071 load 0.036925 is 12.0% of average load 0.307901 LDB: Average compute 0.010415 is 3.4% of average load 0.307901 LDB: TIME 3.59306 LOAD: AVG 0.307901 MAX 0.368432 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3399.2 MB LDB: TIME 3.59525 LOAD: AVG 0.307901 MAX 0.368432 PROXIES: TOTAL 1160 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3399.2 MB LDB: TIME 3.6064 LOAD: AVG 0.307901 MAX 0.324775 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3399.2 MB LDB: ============== END OF LOAD BALANCING =============== 3.60861 LDB: =============== DONE WITH MIGRATION ================ 3.61129 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00938695 s/step 0.0543226 days/ns 3399.2 MB memory Info: Benchmark time: 128 CPUs 0.00880087 s/step 0.050931 days/ns 3405.2 MB memory Info: Benchmark time: 128 CPUs 0.00880465 s/step 0.0509528 days/ns 3405.2 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, 3597.863 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, 3597.863 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 401.472 306.085 -114.668 306.085 -426.811 146.11 -114.668 146.11 660.367 GPRESSURE: 500 436.758 281.947 -282.458 48.9962 -511.963 135.332 -139.192 166.52 781.68 PRESSAVG: 500 10.5248 9.06654 74.1036 9.06654 -4.35774 -41.8832 74.1036 -41.8832 0.246596 GPRESSAVG: 500 11.9534 9.24698 74.2024 9.78518 -3.19012 -39.4351 73.8086 -44.9363 1.00576 TIMING: 500 CPU: 4.984, 0.00987375/step Wall: 4.984, 0.00987375/step, 0.2729 hours remaining, 3597.863281 MB of memory in use. ENERGY: 500 1862.8258 10302.6147 6907.2354 81.1844 -67881.7333 -512.1114 0.0000 0.0000 22235.9358 -27004.0487 314.2272 -49239.9845 -26573.8086 309.3806 211.6757 235.4913 311485.9994 2.1379 3.2563 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, 3652.277 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, 3652.277 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -156.13 -64.705 -16.586 -64.705 2.83956 -534.057 -16.586 -534.057 -267.582 GPRESSURE: 1000 -134.423 -206.124 -25.008 -51.8922 7.18573 -381.877 65.5734 -420.951 -233.772 PRESSAVG: 1000 -6.71072 -24.9828 7.74791 -24.9828 -2.63718 -53.6847 7.74791 -53.6847 9.4248 GPRESSAVG: 1000 -7.88383 -23.8343 7.30678 -22.6855 -3.69943 -53.1523 7.44413 -52.1744 10.4343 TIMING: 1000 CPU: 9.40781, 0.00884762/step Wall: 9.40781, 0.00884762/step, 0.243309 hours remaining, 3652.277344 MB of memory in use. ENERGY: 1000 1906.1741 10334.8707 6889.8910 82.3007 -67707.8837 -599.1508 0.0000 0.0000 22046.9513 -27046.8468 311.5566 -49093.7981 -26829.4576 311.8415 -140.2910 -120.3365 311704.3529 0.0256 -0.3830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.034 seconds, 3694.277 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, 3694.277 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 4.06494 121.94 296.583 121.94 311.748 -316.477 296.583 -316.477 584.488 GPRESSURE: 1500 209.387 447.739 253.007 179.415 328.927 -351.687 493.943 -417.313 490.396 PRESSAVG: 1500 -17.7464 0.794755 -8.80157 0.794755 -20.0624 -23.5077 -8.80157 -23.5077 11.2764 GPRESSAVG: 1500 -16.7354 0.971861 -9.56567 -0.451137 -18.4701 -23.9963 -9.81151 -23.775 10.5793 TIMING: 1500 CPU: 13.8691, 0.00892255/step Wall: 13.8691, 0.00892255/step, 0.244131 hours remaining, 3694.277344 MB of memory in use. ENERGY: 1500 1820.4701 10317.6425 6877.0642 77.7413 -67758.3418 -543.1419 0.0000 0.0000 21969.0505 -27239.5150 310.4557 -49208.5655 -27073.9961 309.8528 300.1003 342.9031 310666.8568 -8.8442 -8.2087 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 17.4608 LDB: ============== END OF LOAD BALANCING =============== 17.461 LDB: =============== DONE WITH MIGRATION ================ 17.4627 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.8107 LDB: Largest compute 454 load 0.036589 is 12.2% of average load 0.298728 LDB: Average compute 0.010185 is 3.4% of average load 0.298728 LDB: TIME 17.8141 LOAD: AVG 0.298728 MAX 0.335175 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.28 MB LDB: TIME 17.8154 LOAD: AVG 0.298728 MAX 0.335175 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3694.28 MB LDB: TIME 17.8208 LOAD: AVG 0.298728 MAX 0.315144 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3694.28 MB LDB: ============== END OF LOAD BALANCING =============== 17.8234 LDB: =============== DONE WITH MIGRATION ================ 17.8262 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3700.277 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, 3700.277 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 569.431 -79.0884 179.391 -79.0884 32.884 32.3873 179.391 32.3873 -215.991 GPRESSURE: 2000 597.549 -71.0754 176.483 -141.017 66.4145 12.6531 130.042 86.549 -224.865 PRESSAVG: 2000 15.2265 -27.2363 12.8914 -27.2363 -9.23438 -51.862 12.8914 -51.862 3.43398 GPRESSAVG: 2000 17.1027 -28.4724 13.6925 -26.2432 -7.6981 -49.8491 14.3999 -51.8889 1.77394 TIMING: 2000 CPU: 18.2766, 0.00881503/step Wall: 18.2766, 0.00881503/step, 0.239965 hours remaining, 3700.277344 MB of memory in use. ENERGY: 2000 1920.1994 10353.3266 6869.8138 80.4729 -68134.8730 -362.7606 0.0000 0.0000 22064.1290 -27209.6919 311.7993 -49273.8209 -26995.2098 310.4670 128.7748 146.3661 311605.1127 3.1420 3.7262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3724.277 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, 3724.277 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -53.9368 110.647 66.15 110.647 111.173 -344.91 66.15 -344.91 235.195 GPRESSURE: 2500 72.2644 176.471 149.011 -124.202 189.326 -223.13 42.7744 -187.071 93.0665 PRESSAVG: 2500 12.511 9.54882 29.6233 9.54882 -6.12024 -14.9412 29.6233 -14.9412 6.21095 GPRESSAVG: 2500 13.7387 8.54722 29.6702 9.92687 -6.06292 -15.7188 27.6991 -15.8887 4.97841 TIMING: 2500 CPU: 22.6516, 0.00875002/step Wall: 22.6516, 0.00875002/step, 0.23698 hours remaining, 3724.277344 MB of memory in use. ENERGY: 2500 1836.4322 10387.8371 6917.5501 88.5749 -67940.4536 -559.8139 0.0000 0.0000 22015.2614 -27254.6117 311.1088 -49269.8731 -27027.0560 309.9824 97.4772 118.2190 311605.3364 4.2006 4.2180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.017 seconds, 3742.277 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3000 TO 310 KELVIN. PRESSURE: 3000 -201.652 -121.146 175.467 -121.146 67.3644 -297.29 175.467 -297.29 -350.255 GPRESSURE: 3000 -106.618 -38.8378 136.309 49.7837 -99.8647 -326.477 183.951 -320.885 -289.674 PRESSAVG: 3000 11.6281 24.1614 -20.8372 24.1614 1.32956 -80.2539 -20.8372 -80.2539 -6.41439 GPRESSAVG: 3000 11.385 25.6271 -22.4041 24.5603 1.47669 -82.0167 -19.3902 -83.2484 -5.1425 TIMING: 3000 CPU: 27.0583, 0.00881339/step Wall: 27.0583, 0.00881339/step, 0.237472 hours remaining, 3742.277344 MB of memory in use. ENERGY: 3000 1897.0062 10470.3316 6892.2206 84.1863 -67672.3591 -812.6685 0.0000 0.0000 22108.4204 -27032.8625 312.4253 -49141.2829 -26895.2212 311.2727 -161.5142 -165.3855 310816.8092 2.1811 2.5731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 31.5183 LDB: ============== END OF LOAD BALANCING =============== 31.5185 LDB: =============== DONE WITH MIGRATION ================ 31.5194 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.872 LDB: Largest compute 2960 load 0.037609 is 12.5% of average load 0.299709 LDB: Average compute 0.010171 is 3.4% of average load 0.299709 LDB: TIME 31.8752 LOAD: AVG 0.299709 MAX 0.334309 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.28 MB LDB: TIME 31.8767 LOAD: AVG 0.299709 MAX 0.334309 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3742.28 MB LDB: TIME 31.8813 LOAD: AVG 0.299709 MAX 0.315988 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3742.28 MB LDB: ============== END OF LOAD BALANCING =============== 31.8832 LDB: =============== DONE WITH MIGRATION ================ 31.885 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, 3748.277 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 -320.353 -259.874 -240.004 -259.874 133.785 -235.249 -240.004 -235.249 -820.791 GPRESSURE: 3500 -450.892 -232.994 -252.55 -132.39 197.569 82.5538 -112.011 -461.286 -800.609 PRESSAVG: 3500 3.81209 9.59686 27.3895 9.59686 9.68785 -91.559 27.3895 -91.559 -2.40634 GPRESSAVG: 3500 4.24761 8.6706 25.5242 6.63369 9.14195 -90.3751 27.961 -92.1173 -0.429638 TIMING: 3500 CPU: 31.4837, 0.00885072/step Wall: 31.4837, 0.00885072/step, 0.237248 hours remaining, 3748.277344 MB of memory in use. ENERGY: 3500 1903.6464 10430.2759 6879.4797 79.4289 -67636.1229 -822.4119 0.0000 0.0000 21881.8648 -27283.8390 309.2237 -49165.7038 -27163.5487 311.5711 -335.7864 -351.3107 311617.8332 3.6979 4.3200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.004 seconds, 3748.277 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4000 TO 310 KELVIN. PRESSURE: 4000 544.344 214.84 -321.778 214.84 254.52 -289.02 -321.778 -289.02 528.413 GPRESSURE: 4000 580.932 35.2749 -543.201 224.216 293.378 -336.514 -250.146 -194.183 398.44 PRESSAVG: 4000 -4.54601 78.7922 44.4954 78.7922 -4.42801 -109.337 44.4954 -109.337 0.962991 GPRESSAVG: 4000 -5.10692 78.8143 46.0746 79.3012 -6.2487 -109.679 43.7983 -109.915 3.02635 TIMING: 4000 CPU: 35.8927, 0.00881811/step Wall: 35.8927, 0.00881811/step, 0.23515 hours remaining, 3748.277344 MB of memory in use. ENERGY: 4000 1852.9130 10377.2900 6875.8998 79.1793 -67888.7235 -533.9716 0.0000 0.0000 22007.9460 -27229.4670 311.0054 -49237.4129 -27090.5864 310.9341 442.4259 424.2500 310836.6839 -2.6703 -2.7764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.003 seconds, 3748.277 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 -53.8083 72.7461 -106.753 72.7461 -581.826 163.012 -106.753 163.012 -744.543 GPRESSURE: 4500 -79.1217 119.582 -189.643 112.862 -638.682 63.61 42.1562 257.328 -614.094 PRESSAVG: 4500 5.39594 36.1393 70.5165 36.1393 -5.48379 -26.7314 70.5165 -26.7314 4.95344 GPRESSAVG: 4500 5.24788 36.9683 72.1974 35.6402 -7.78847 -26.1462 69.1674 -26.6852 1.93248 TIMING: 4500 CPU: 40.2687, 0.00875207/step Wall: 40.2687, 0.00875207/step, 0.232173 hours remaining, 3748.277344 MB of memory in use. ENERGY: 4500 1833.7919 10323.0911 6829.1540 83.2459 -67742.5175 -691.3575 0.0000 0.0000 21917.0997 -27447.4924 309.7216 -49364.5921 -27323.3488 309.4483 -460.0591 -443.9658 310818.1514 1.6219 -0.2027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 45.629 LDB: ============== END OF LOAD BALANCING =============== 45.6291 LDB: =============== DONE WITH MIGRATION ================ 45.6308 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45.9877 LDB: Largest compute 3346 load 0.038511 is 12.8% of average load 0.300354 LDB: Average compute 0.010184 is 3.4% of average load 0.300354 LDB: TIME 45.9907 LOAD: AVG 0.300354 MAX 0.342099 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.28 MB LDB: TIME 45.9921 LOAD: AVG 0.300354 MAX 0.342099 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.28 MB LDB: TIME 45.9985 LOAD: AVG 0.300354 MAX 0.316834 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3748.28 MB LDB: ============== END OF LOAD BALANCING =============== 46.0021 LDB: =============== DONE WITH MIGRATION ================ 46.004 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, 3760.410 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 564.844 -43.9135 -541.812 -43.9135 -14.5878 19.2787 -541.812 19.2787 -372.618 GPRESSURE: 5000 565.713 50.5989 -452.509 23.6078 51.2017 -49.2098 -346.308 -10.9183 -326.88 PRESSAVG: 5000 5.49068 50.4704 -8.29614 50.4704 8.22755 -9.35438 -8.29614 -9.35438 9.71452 GPRESSAVG: 5000 3.41426 51.7882 -9.63344 49.3785 7.56379 -8.81104 -7.82634 -7.12851 10.8708 TIMING: 5000 CPU: 44.7433, 0.00894911/step Wall: 44.7433, 0.00894911/step, 0.236157 hours remaining, 3760.410156 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 1842.2618 10501.9918 6917.4218 92.3373 -67891.0448 -431.3239 0.0000 0.0000 22022.7993 -26945.5568 311.2153 -48968.3560 -26683.7055 309.8382 59.2127 96.6783 311510.6095 7.8109 7.2829 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 -52.9771 -203.527 121.973 -203.527 -287.036 258.505 121.973 258.505 -875.898 GPRESSURE: 5500 -65.6347 4.12671 266.101 -239.22 -180.316 138.161 4.3619 495.46 -885.776 PRESSAVG: 5500 -10.1853 47.5828 23.0329 47.5828 6.30135 -37.6936 23.0329 -37.6936 -4.32998 GPRESSAVG: 5500 -11.4756 47.4094 23.8927 46.9992 5.47509 -38.7852 22.1675 -36.6599 -3.89467 TIMING: 5500 CPU: 49.1635, 0.00884049/step Wall: 49.1635, 0.00884049/step, 0.232063 hours remaining, 3766.410156 MB of memory in use. ENERGY: 5500 1885.4651 10475.0152 6910.4310 85.9002 -67555.3525 -724.6690 0.0000 0.0000 21984.1001 -26939.1101 310.6684 -48923.2101 -26780.5677 311.4872 -405.3037 -377.2420 311854.7940 -2.7380 -3.2984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 570.877 -187.369 45.7383 -187.369 848.145 426.647 45.7383 426.647 846.123 GPRESSURE: 6000 549.604 -227.871 -164.226 -39.2629 641.735 160.961 -15.1672 402.383 904.634 PRESSAVG: 6000 -10.3032 -14.6553 45.7069 -14.6553 -6.44071 -26.2945 45.7069 -26.2945 -4.78042 GPRESSAVG: 6000 -9.20339 -15.3042 45.1723 -16.3784 -9.93895 -25.3817 46.8122 -28.4258 -1.45343 TIMING: 6000 CPU: 53.5968, 0.0088665/step Wall: 53.5968, 0.0088665/step, 0.231514 hours remaining, 3772.410156 MB of memory in use. ENERGY: 6000 1853.9123 10363.7897 6912.3900 88.7018 -67904.2048 -537.3816 0.0000 0.0000 21924.2139 -27298.5786 309.8221 -49222.7925 -27184.2020 311.2927 755.0483 698.6578 311069.1493 -7.1748 -6.8653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 122.143 132.195 -255.885 132.195 266.129 -40.7898 -255.885 -40.7898 -233.394 GPRESSURE: 6500 153.718 -157.11 85.7459 187.073 169.053 -100.918 -166.037 65.318 -90.9541 PRESSAVG: 6500 -4.40408 5.13349 2.89639 5.13349 3.0752 -19.3389 2.89639 -19.3389 -7.38501 GPRESSAVG: 6500 -5.57529 6.34463 4.57295 5.59624 2.4722 -18.6686 2.95476 -20.1865 -8.23603 TIMING: 6500 CPU: 57.9959, 0.00879812/step Wall: 57.9959, 0.00879812/step, 0.228507 hours remaining, 3772.410156 MB of memory in use. ENERGY: 6500 1883.6186 10316.5939 6896.9530 81.6807 -67709.0220 -606.8493 0.0000 0.0000 22127.8012 -27009.2240 312.6991 -49137.0252 -26723.6021 310.0113 51.6257 77.2721 311432.6595 -2.9046 -3.7797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 59.8135 LDB: ============== END OF LOAD BALANCING =============== 59.8137 LDB: =============== DONE WITH MIGRATION ================ 59.8147 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60.1601 LDB: Largest compute 3070 load 0.038234 is 12.8% of average load 0.298172 LDB: Average compute 0.010208 is 3.4% of average load 0.298172 LDB: TIME 60.1632 LOAD: AVG 0.298172 MAX 0.330318 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.41 MB LDB: TIME 60.165 LOAD: AVG 0.298172 MAX 0.330318 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3772.41 MB LDB: TIME 60.1708 LOAD: AVG 0.298172 MAX 0.314569 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3772.41 MB LDB: ============== END OF LOAD BALANCING =============== 60.1729 LDB: =============== DONE WITH MIGRATION ================ 60.1753 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 588.63 8.63439 472.983 8.63439 269.232 -52.6948 472.983 -52.6948 29.0787 GPRESSURE: 7000 553.347 -87.628 350.595 -140.635 436.879 -94.5992 311.133 25.1853 -6.24256 PRESSAVG: 7000 -0.963431 -25.9434 59.8821 -25.9434 -7.86075 -44.4556 59.8821 -44.4556 7.78591 GPRESSAVG: 7000 -2.37569 -24.3256 57.7865 -29.3462 -8.21285 -42.1151 58.8606 -46.5186 6.43374 TIMING: 7000 CPU: 62.4231, 0.00885452/step Wall: 62.4231, 0.00885452/step, 0.228742 hours remaining, 3778.410156 MB of memory in use. ENERGY: 7000 1898.4322 10291.9427 6892.4785 80.8969 -67620.3729 -563.3981 0.0000 0.0000 22028.8502 -26991.1706 311.3008 -49020.0208 -26740.3480 310.2407 295.6469 327.9946 311607.2662 -0.3461 -1.3849 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 -579.059 516.141 156.976 516.141 -1218.96 172.719 156.976 172.719 -902.495 GPRESSURE: 7500 -668.591 369.773 51.7334 425.3 -1022.6 102.994 43.4851 -58.9571 -911.386 PRESSAVG: 7500 -4.7571 9.08877 72.4991 9.08877 -1.23254 -20.4191 72.4991 -20.4191 -5.18134 GPRESSAVG: 7500 -4.66816 6.93171 72.8131 10.2637 -2.48669 -18.4221 70.2179 -22.1373 -5.3989 TIMING: 7500 CPU: 66.8749, 0.00890361/step Wall: 66.8749, 0.00890361/step, 0.228773 hours remaining, 3784.410156 MB of memory in use. ENERGY: 7500 1867.2197 10401.1500 6876.7719 86.8301 -67735.9674 -805.9367 0.0000 0.0000 22010.4406 -27299.4918 311.0407 -49309.9324 -27175.9643 311.4337 -900.1719 -867.5242 311184.4443 -3.7237 -4.1846 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 -363.031 -643.394 8.89923 -643.394 -728.062 -276.142 8.89923 -276.142 178.789 GPRESSURE: 8000 -341.488 -605.977 -66.3658 -448.585 -747.596 -346.823 -70.7114 -188.915 191.961 PRESSAVG: 8000 -13.4348 -107.477 31.2784 -107.477 5.89708 -33.66 31.2784 -33.66 7.68726 GPRESSAVG: 8000 -14.1412 -107.064 31.2724 -107.837 4.99194 -34.1716 29.623 -36.5348 7.70724 TIMING: 8000 CPU: 71.3183, 0.00888673/step Wall: 71.3183, 0.00888673/step, 0.227105 hours remaining, 3790.410156 MB of memory in use. ENERGY: 8000 1862.6613 10297.4470 6927.3411 88.7567 -67688.2593 -800.8848 0.0000 0.0000 22118.5378 -27194.4002 312.5682 -49312.9380 -27056.8484 309.8455 -304.1013 -299.0409 310432.9403 0.0499 -0.4807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 74.0205 LDB: ============== END OF LOAD BALANCING =============== 74.0207 LDB: =============== DONE WITH MIGRATION ================ 74.0224 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74.3722 LDB: Largest compute 454 load 0.037125 is 12.3% of average load 0.301776 LDB: Average compute 0.010247 is 3.4% of average load 0.301776 LDB: TIME 74.3753 LOAD: AVG 0.301776 MAX 0.328349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.41 MB LDB: TIME 74.3768 LOAD: AVG 0.301776 MAX 0.328349 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3790.41 MB LDB: TIME 74.3806 LOAD: AVG 0.301776 MAX 0.318305 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3790.41 MB LDB: ============== END OF LOAD BALANCING =============== 74.3831 LDB: =============== DONE WITH MIGRATION ================ 74.3861 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 -507.612 45.6722 140.776 45.6722 186.015 -282.889 140.776 -282.889 -23.4443 GPRESSURE: 8500 -483.886 -24.4858 189.563 4.89401 139.98 -249.274 275.56 -277.495 -15.0208 PRESSAVG: 8500 -7.91744 -59.9934 72.8802 -59.9934 2.71672 -82.7319 72.8802 -82.7319 -3.17029 GPRESSAVG: 8500 -9.20798 -62.3336 72.4619 -59.8118 2.76539 -80.3978 71.4736 -82.2698 -3.29973 TIMING: 8500 CPU: 75.7442, 0.00885189/step Wall: 75.7442, 0.00885189/step, 0.224986 hours remaining, 3790.410156 MB of memory in use. ENERGY: 8500 1897.5776 10341.9433 6884.4475 87.6485 -67951.9647 -593.5197 0.0000 0.0000 22011.4202 -27322.4474 311.0545 -49333.8676 -27167.5588 310.4474 -115.0137 -119.6423 310268.8241 -2.7903 -3.2474 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 260.574 -35.4105 -24.5171 -35.4105 -355.543 101.287 -24.5171 101.287 -347.543 GPRESSURE: 9000 187.335 -75.5183 15.3036 -121.83 -400.928 75.818 -199.597 408.906 -173.329 PRESSAVG: 9000 -2.50786 7.58766 -0.0912825 7.58766 17.7952 -86.3476 -0.0912825 -86.3476 2.99191 GPRESSAVG: 9000 -2.561 7.24268 -0.325885 9.78716 16.4532 -87.3736 -2.18033 -86.6974 2.74952 TIMING: 9000 CPU: 80.1239, 0.0087593/step Wall: 80.1239, 0.0087593/step, 0.221416 hours remaining, 3790.410156 MB of memory in use. ENERGY: 9000 1896.2034 10298.1457 6899.2881 78.0491 -67891.0642 -664.5103 0.0000 0.0000 21966.9235 -27416.9647 310.4257 -49383.8882 -27225.0277 309.3617 -147.5039 -128.9739 310589.5430 6.0931 5.5472 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 370.4 -61.3344 188.884 -61.3344 352.035 25.7953 188.884 25.7953 -538.521 GPRESSURE: 9500 199.889 -124.779 65.9662 -124.345 366.235 20.0245 4.51223 132.004 -372.18 PRESSAVG: 9500 5.11461 11.1447 14.7771 11.1447 14.4046 -61.7284 14.7771 -61.7284 2.24524 GPRESSAVG: 9500 3.96126 8.47822 14.3195 12.0246 13.4624 -60.4551 15.7028 -61.5334 1.12389 TIMING: 9500 CPU: 84.5528, 0.00885776/step Wall: 84.5528, 0.00885776/step, 0.222674 hours remaining, 3790.410156 MB of memory in use. ENERGY: 9500 1825.6790 10459.1105 6837.9440 96.0573 -67939.3977 -522.3196 0.0000 0.0000 21925.5549 -27317.3717 309.8411 -49242.9266 -27152.0573 310.2337 61.3045 64.6480 311358.8114 7.2548 6.1825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 88.1326 LDB: ============== END OF LOAD BALANCING =============== 88.1328 LDB: =============== DONE WITH MIGRATION ================ 88.1346 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 88.4936 LDB: Largest compute 454 load 0.040751 is 13.4% of average load 0.304769 LDB: Average compute 0.010197 is 3.3% of average load 0.304769 LDB: TIME 88.496 LOAD: AVG 0.304769 MAX 0.332354 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.41 MB LDB: TIME 88.4982 LOAD: AVG 0.304769 MAX 0.332354 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3790.41 MB LDB: TIME 88.5009 LOAD: AVG 0.304769 MAX 0.321408 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3790.41 MB LDB: ============== END OF LOAD BALANCING =============== 88.5037 LDB: =============== DONE WITH MIGRATION ================ 88.5061 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 -12.4149 375.826 154.213 375.826 -387.833 219.122 154.213 219.122 -343.892 GPRESSURE: 10000 -37.2719 403.323 -15.9661 252.409 -348.58 180.977 428.64 302.132 -321.606 PRESSAVG: 10000 -2.77157 16.0397 2.59923 16.0397 5.08145 -16.3736 2.59923 -16.3736 -10.9749 GPRESSAVG: 10000 -0.728785 16.1813 2.17947 17.1222 4.13289 -16.6616 4.90887 -14.4201 -12.6948 TIMING: 10000 CPU: 88.9908, 0.00887606/step Wall: 88.9908, 0.00887606/step, 0.221902 hours remaining, 3790.410156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 1900.0418 10288.9692 6871.0183 84.5524 -67644.6283 -698.2100 0.0000 0.0000 22138.1708 -27060.0858 312.8457 -49198.2565 -26857.1330 310.2102 -248.0465 -235.8191 310542.3193 -2.8883 -3.0969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 -148.77 305.274 147.513 305.274 -480.492 -179.131 147.513 -179.131 -178.057 GPRESSURE: 10500 -82.3185 318.775 146.211 -36.6562 -380.265 -217.614 251.238 -117.885 -199.686 PRESSAVG: 10500 14.9545 -17.239 -19.734 -17.239 2.16357 58.1747 -19.734 58.1747 -9.70822 GPRESSAVG: 10500 13.8066 -15.5812 -19.4026 -15.9113 2.5524 61.0598 -19.6393 58.9246 -9.62395 TIMING: 10500 CPU: 93.4047, 0.00882783/step Wall: 93.4047, 0.00882783/step, 0.21947 hours remaining, 3802.410156 MB of memory in use. ENERGY: 10500 1925.4292 10330.8372 6825.1103 80.3209 -67630.6742 -783.4864 0.0000 0.0000 22024.0878 -27228.3752 311.2335 -49252.4630 -27076.4499 310.0222 -269.1062 -220.7564 309225.9554 2.4699 2.2450 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 365.298 253.27 -123.202 253.27 414.569 391.074 -123.202 391.074 887.579 GPRESSURE: 11000 672.081 169.169 -95.1534 240.047 335.182 498.722 8.64043 31.6679 857.031 PRESSAVG: 11000 3.88718 -2.90652 -7.39424 -2.90652 -4.26905 47.7561 -7.39424 47.7561 6.02965 GPRESSAVG: 11000 3.94434 -1.92994 -7.41989 -2.11081 -4.35907 49.0855 -8.15527 46.1543 5.45011 TIMING: 11000 CPU: 97.8275, 0.00884568/step Wall: 97.8275, 0.00884568/step, 0.218685 hours remaining, 3808.410156 MB of memory in use. ENERGY: 11000 1842.4945 10213.3001 6860.3696 86.2901 -68102.3217 -334.1855 0.0000 0.0000 22062.4909 -27371.5620 311.7762 -49434.0529 -27228.3449 309.9855 555.8157 621.4315 309588.6691 1.8826 1.6785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 102.302 LDB: ============== END OF LOAD BALANCING =============== 102.303 LDB: =============== DONE WITH MIGRATION ================ 102.304 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 102.653 LDB: Largest compute 3134 load 0.039082 is 13.0% of average load 0.301426 LDB: Average compute 0.010218 is 3.4% of average load 0.301426 LDB: TIME 102.656 LOAD: AVG 0.301426 MAX 0.329391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.41 MB LDB: TIME 102.658 LOAD: AVG 0.301426 MAX 0.329391 PROXIES: TOTAL 1121 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3808.41 MB LDB: TIME 102.663 LOAD: AVG 0.301426 MAX 0.317962 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3808.41 MB LDB: ============== END OF LOAD BALANCING =============== 102.666 LDB: =============== DONE WITH MIGRATION ================ 102.668 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 -289.646 124.528 -357.652 124.528 -356.39 -6.27131 -357.652 -6.27131 -14.5533 GPRESSURE: 11500 -328.618 12.715 -310.622 40.2451 -272.634 46.9132 -159.316 65.1435 -28.9032 PRESSAVG: 11500 16.7918 30.0026 -37.6745 30.0026 -6.79677 -2.97943 -37.6745 -2.97943 17.8587 GPRESSAVG: 11500 16.3831 30.1226 -38.5395 32.7878 -6.72601 -1.9532 -36.8994 -0.914746 18.1526 TIMING: 11500 CPU: 102.263, 0.00887001/step Wall: 102.263, 0.00887001/step, 0.218054 hours remaining, 3820.410156 MB of memory in use. ENERGY: 11500 1868.0009 10341.8236 6871.7258 82.9383 -67723.8460 -714.3824 0.0000 0.0000 21821.0508 -27452.6891 308.3643 -49273.7399 -27375.7982 310.2696 -220.1964 -210.0518 310560.5692 9.2846 9.2699 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 303.875 182.205 234.143 182.205 -202.265 92.2845 234.143 92.2845 269.229 GPRESSURE: 12000 286.16 173.205 302.174 211.757 -186.144 90.3881 319.898 -69.576 288.377 PRESSAVG: 12000 -9.24888 18.2948 -29.0777 18.2948 0.646612 -7.11914 -29.0777 -7.11914 -6.63881 GPRESSAVG: 12000 -8.51077 18.6404 -29.48 21.0745 -1.55299 -8.7027 -28.7215 -5.50532 -6.44816 TIMING: 12000 CPU: 106.672, 0.00881894/step Wall: 106.672, 0.00881894/step, 0.215574 hours remaining, 3820.410156 MB of memory in use. ENERGY: 12000 1875.9538 10411.1107 6905.3842 85.5445 -67991.8264 -513.8985 0.0000 0.0000 21994.7722 -27232.9595 310.8192 -49227.7317 -27063.0516 309.6946 123.6130 129.4644 311059.7991 -5.0804 -5.5040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 6.43496 99.8003 -150.403 99.8003 -137.69 89.5542 -150.403 89.5542 -242.714 GPRESSURE: 12500 55.8946 4.12884 -287.249 31.6534 -205.312 237.014 -118.645 -285.474 -156.716 PRESSAVG: 12500 -0.412928 10.8028 -39.7429 10.8028 -7.02901 62.7125 -39.7429 62.7125 -4.23253 GPRESSAVG: 12500 -1.63823 10.4003 -38.9778 12.374 -6.87857 61.6595 -38.819 63.5973 -2.47728 TIMING: 12500 CPU: 111.112, 0.00887977/step Wall: 111.112, 0.00887977/step, 0.215828 hours remaining, 3820.410156 MB of memory in use. ENERGY: 12500 1826.4346 10395.6220 6876.8189 78.8273 -67725.3721 -662.2958 0.0000 0.0000 22028.4498 -27181.5154 311.2951 -49209.9652 -26989.5796 311.2813 -124.6565 -102.0444 312625.8464 -3.8915 -3.6647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 116.458 LDB: ============== END OF LOAD BALANCING =============== 116.458 LDB: =============== DONE WITH MIGRATION ================ 116.459 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 116.809 LDB: Largest compute 106 load 0.039558 is 13.2% of average load 0.300760 LDB: Average compute 0.010248 is 3.4% of average load 0.300760 LDB: TIME 116.812 LOAD: AVG 0.30076 MAX 0.333919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.41 MB LDB: TIME 116.813 LOAD: AVG 0.30076 MAX 0.333919 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.41 MB LDB: TIME 116.819 LOAD: AVG 0.30076 MAX 0.31699 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3820.41 MB LDB: ============== END OF LOAD BALANCING =============== 116.821 LDB: =============== DONE WITH MIGRATION ================ 116.823 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 7.79378 -234.448 113.48 -234.448 -73.8236 -0.649079 113.48 -0.649078 -288.775 GPRESSURE: 13000 109.939 -79.4845 -130.451 -190.121 -37.7164 -124.508 121.672 31.5066 -355.176 PRESSAVG: 13000 -21.8788 7.38956 -52.5105 7.38956 14.9856 21.4048 -52.5105 21.4048 11.7024 GPRESSAVG: 13000 -20.8098 6.31029 -53.091 6.9501 15.0752 21.6904 -53.4414 20.8676 12.2313 TIMING: 13000 CPU: 115.551, 0.00887833/step Wall: 115.551, 0.00887833/step, 0.21456 hours remaining, 3820.410156 MB of memory in use. ENERGY: 13000 1899.4332 10322.4082 6862.0500 84.6760 -67723.5371 -746.8727 0.0000 0.0000 22034.1740 -27267.6682 311.3760 -49301.8422 -27040.3877 310.6756 -118.2683 -94.3178 310254.0123 1.6030 2.1656 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 -113.76 0.0964856 -144.779 0.0964857 -302.762 116.256 -144.779 116.256 -615.187 GPRESSURE: 13500 -131.271 -181.733 -134.135 36.2788 -283.127 212.119 -243.401 243.715 -573.197 PRESSAVG: 13500 -4.42365 3.23853 42.8831 3.23853 4.52587 -32.5943 42.8831 -32.5943 -6.5183 GPRESSAVG: 13500 -4.41635 4.39975 42.5467 2.01453 5.21326 -31.3526 41.9194 -31.3163 -6.66644 TIMING: 13500 CPU: 120.025, 0.00894747/step Wall: 120.025, 0.00894747/step, 0.214988 hours remaining, 3826.410156 MB of memory in use. ENERGY: 13500 1862.5579 10388.8010 6911.0147 81.7130 -67521.9419 -774.7379 0.0000 0.0000 21845.6890 -27206.9043 308.7125 -49052.5933 -27109.3584 310.0238 -343.9029 -329.1987 311579.7756 -2.1387 -1.9565 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 311.735 202.169 97.1456 202.169 514.095 -545.905 97.1456 -545.905 540.637 GPRESSURE: 14000 435.704 226.947 168.783 99.9513 502.743 -435.156 -17.5124 -237.316 548.685 PRESSAVG: 14000 5.99608 -41.448 -40.4094 -41.448 4.77355 -43.228 -40.4094 -43.228 6.95237 GPRESSAVG: 14000 4.95184 -40.005 -39.3935 -41.7527 4.83692 -43.0752 -41.357 -44.7539 6.98278 TIMING: 14000 CPU: 124.423, 0.00879668/step Wall: 124.423, 0.00879668/step, 0.210143 hours remaining, 3832.410156 MB of memory in use. ENERGY: 14000 1904.2363 10422.8468 6896.1859 76.9919 -67902.0913 -331.1730 0.0000 0.0000 22001.9274 -26931.0759 310.9203 -48933.0032 -26740.8743 310.8648 455.4892 495.7108 310538.9753 5.9073 5.5905 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 336.148 -465.234 -82.3246 -465.234 -428.693 129.863 -82.3246 129.863 -228.475 GPRESSURE: 14500 238.026 -420.491 -8.11505 -394.03 -269.111 97.5377 -113.546 203.391 -196.377 PRESSAVG: 14500 -6.63812 0.143025 -56.2486 0.143025 -2.96284 -37.5049 -56.2486 -37.5049 -10.4848 GPRESSAVG: 14500 -6.69629 0.554824 -57.0042 -0.379935 -2.07745 -38.2328 -56.5434 -37.9529 -10.6636 TIMING: 14500 CPU: 128.853, 0.00885876/step Wall: 128.853, 0.00885876/step, 0.210395 hours remaining, 3832.410156 MB of memory in use. ENERGY: 14500 1812.8690 10387.1948 6937.5589 86.3743 -67494.1407 -804.6280 0.0000 0.0000 21918.9686 -27155.8032 309.7480 -49074.7718 -26962.1666 310.3215 -107.0069 -75.8209 311316.9427 -6.6953 -6.4791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 130.671 LDB: ============== END OF LOAD BALANCING =============== 130.671 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 130.673 LDB: ============= START OF LOAD BALANCING ============== 131.029 LDB: Largest compute 122 load 0.040954 is 13.5% of average load 0.302270 LDB: Average compute 0.010250 is 3.4% of average load 0.302270 LDB: TIME 131.032 LOAD: AVG 0.30227 MAX 0.330397 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.41 MB LDB: TIME 131.035 LOAD: AVG 0.30227 MAX 0.330397 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3832.41 MB LDB: TIME 131.039 LOAD: AVG 0.30227 MAX 0.318821 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3832.41 MB LDB: ============== END OF LOAD BALANCING =============== 131.041 LDB: =============== DONE WITH MIGRATION ================ 131.043 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 -342.478 251.455 -305.37 251.455 -250.507 -271.403 -305.37 -271.403 -98.5859 GPRESSURE: 15000 -273.077 402.607 -294.796 142.765 -252.615 -270.655 -207.069 -245.796 -126.212 PRESSAVG: 15000 8.01373 48.0626 -113.801 48.0626 -15.3976 -3.54146 -113.801 -3.54146 -7.30291 GPRESSAVG: 15000 6.81017 44.2215 -113.658 49.1527 -14.0414 -4.65406 -113.24 1.02113 -7.19655 TIMING: 15000 CPU: 133.295, 0.00888587/step Wall: 133.295, 0.00888587/step, 0.209805 hours remaining, 3838.410156 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 1945.9732 10357.9817 6904.0245 90.5971 -67746.9534 -680.7618 0.0000 0.0000 21831.7105 -27297.4282 308.5149 -49129.1387 -27221.1044 310.1738 -230.5237 -217.3014 309005.9948 -4.8956 -4.8092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 -520.809 192.306 -19.8714 192.306 -701.392 100.547 -19.8714 100.547 102.267 GPRESSURE: 15500 -473.019 -87.7015 -163.255 89.8985 -624.06 57.4615 5.15203 290.55 60.0021 PRESSAVG: 15500 7.50443 65.037 -26.3725 65.037 -9.04475 -2.70415 -26.3725 -2.70415 -1.24518 GPRESSAVG: 15500 8.89035 63.8006 -25.1567 62.7923 -8.64849 -2.70339 -28.1505 -5.88341 -2.57662 TIMING: 15500 CPU: 137.699, 0.00880752/step Wall: 137.699, 0.00880752/step, 0.206732 hours remaining, 3838.410156 MB of memory in use. ENERGY: 15500 1961.7920 10350.3653 6852.4035 94.0727 -67786.2887 -649.9711 0.0000 0.0000 21896.6200 -27281.0063 309.4322 -49177.6263 -27165.8353 310.4743 -373.3115 -345.6920 310689.9670 -0.9285 -0.7783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 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 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 -6.57893 355.093 488.655 355.093 79.0443 26.2703 488.655 26.2703 -132.645 GPRESSURE: 16000 16.8458 270.189 489.201 254.648 137.895 26.9837 405.451 94.2909 -150.253 PRESSAVG: 16000 5.61887 106.169 12.4004 106.169 5.78219 4.80563 12.4004 4.80563 -2.24412 GPRESSAVG: 16000 6.19759 104.511 13.398 107.588 5.71475 4.65829 12.4775 3.61739 -2.75604 TIMING: 16000 CPU: 142.144, 0.00888902/step Wall: 142.144, 0.00888902/step, 0.20741 hours remaining, 3844.410156 MB of memory in use. ENERGY: 16000 1912.1925 10404.4071 6897.3495 71.6715 -67807.7989 -674.1480 0.0000 0.0000 21875.1690 -27321.1572 309.1291 -49196.3262 -27177.2076 310.3062 -20.0598 1.4957 310148.7010 3.0523 3.0521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 144.839 LDB: ============== END OF LOAD BALANCING =============== 144.84 LDB: =============== DONE WITH MIGRATION ================ 144.842 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 145.188 LDB: Largest compute 3217 load 0.039523 is 13.1% of average load 0.300879 LDB: Average compute 0.010263 is 3.4% of average load 0.300879 LDB: TIME 145.191 LOAD: AVG 0.300879 MAX 0.328598 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.41 MB LDB: TIME 145.193 LOAD: AVG 0.300879 MAX 0.328598 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3844.41 MB LDB: TIME 145.196 LOAD: AVG 0.300879 MAX 0.317312 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3844.41 MB LDB: ============== END OF LOAD BALANCING =============== 145.199 LDB: =============== DONE WITH MIGRATION ================ 145.202 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 -567.453 -331.216 460.909 -331.216 -590.616 -82.9524 460.909 -82.9524 -164.885 GPRESSURE: 16500 -542.982 -415.604 459.05 -70.634 -601.661 -18.2563 572.313 -159.461 -47.9926 PRESSAVG: 16500 -15.1629 49.8872 -3.56445 49.8872 -1.49808 44.1062 -3.56445 44.1062 -3.36661 GPRESSAVG: 16500 -14.0925 49.0228 -3.78323 50.4253 -2.27686 42.5144 -2.01461 45.2275 -4.07405 TIMING: 16500 CPU: 146.545, 0.00880305/step Wall: 146.545, 0.00880305/step, 0.204182 hours remaining, 3844.410156 MB of memory in use. ENERGY: 16500 1841.0141 10297.9613 6901.2967 84.4338 -67611.6195 -811.3278 0.0000 0.0000 22034.5230 -27263.7184 311.3810 -49298.2414 -27092.8830 309.6407 -440.9846 -397.5452 311720.1066 -6.6759 -6.8145 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 378.155 200.068 -15.1114 200.068 398.759 89.8714 -15.1114 89.8714 252.519 GPRESSURE: 17000 336.53 59.9822 -102.202 452.651 338.592 75.7211 57.9556 26.0257 361.994 PRESSAVG: 17000 -4.58083 61.0756 83.65 61.0756 -0.448421 23.0424 83.65 23.0424 6.30345 GPRESSAVG: 17000 -5.48587 59.8053 83.2439 63.5896 -0.389342 22.2096 82.7988 26.6039 8.5877 TIMING: 17000 CPU: 150.925, 0.00875901/step Wall: 150.925, 0.00875901/step, 0.201944 hours remaining, 3844.410156 MB of memory in use. ENERGY: 17000 1847.2623 10519.4313 6868.8146 94.6555 -68009.2973 -421.8162 0.0000 0.0000 21948.2496 -27152.7003 310.1618 -49100.9499 -27043.8786 310.2547 343.1446 345.7056 310268.2308 0.4247 0.9042 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 300.12 -8.91805 -46.9291 -8.91805 144.557 -96.0767 -46.9291 -96.0767 298.312 GPRESSURE: 17500 252.464 -67.1206 -185.49 19.5168 168.288 -54.5557 238.36 -22.3752 307.463 PRESSAVG: 17500 11.2487 -10.471 6.63372 -10.471 -0.503713 39.9053 6.63372 39.9053 -23.1821 GPRESSAVG: 17500 9.85362 -10.4906 3.09517 -9.18403 -1.02164 39.6859 5.39703 41.3644 -22.6644 TIMING: 17500 CPU: 155.311, 0.00877162/step Wall: 155.311, 0.00877162/step, 0.201016 hours remaining, 3850.410156 MB of memory in use. ENERGY: 17500 1868.3538 10426.9473 6862.1011 84.3048 -67871.7631 -612.2511 0.0000 0.0000 21685.5121 -27556.7952 306.4489 -49242.3073 -27575.8759 310.1770 247.6626 242.7384 310988.5783 -4.1457 -4.6108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 158.876 LDB: ============== END OF LOAD BALANCING =============== 158.877 LDB: =============== DONE WITH MIGRATION ================ 158.879 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 159.223 LDB: Largest compute 3071 load 0.038517 is 12.8% of average load 0.300733 LDB: Average compute 0.010241 is 3.4% of average load 0.300733 LDB: TIME 159.227 LOAD: AVG 0.300733 MAX 0.325111 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.41 MB LDB: TIME 159.228 LOAD: AVG 0.300733 MAX 0.325111 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3850.41 MB LDB: TIME 159.231 LOAD: AVG 0.300733 MAX 0.317171 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3850.41 MB LDB: ============== END OF LOAD BALANCING =============== 159.234 LDB: =============== DONE WITH MIGRATION ================ 159.236 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 619.41 12.3358 -23.7104 12.3358 640.084 46.7901 -23.7104 46.7901 303.499 GPRESSURE: 18000 615.098 -180.519 -240.525 -68.8521 495.702 200.509 36.9304 -3.7783 531.062 PRESSAVG: 18000 9.49185 -40.4516 -60.5352 -40.4516 -1.97739 -2.03909 -60.5352 -2.03909 12.4106 GPRESSAVG: 18000 8.90799 -42.6445 -57.7058 -39.0747 -2.39017 -2.56465 -56.7086 -2.49875 12.0496 TIMING: 18000 CPU: 159.694, 0.0087674/step Wall: 159.694, 0.0087674/step, 0.199702 hours remaining, 3850.410156 MB of memory in use. ENERGY: 18000 1825.9152 10187.9408 6863.1827 88.6692 -68005.3419 -422.5180 0.0000 0.0000 22080.3646 -27381.7874 312.0288 -49462.1521 -27064.3122 308.0541 520.9976 547.2873 310490.2448 6.6417 6.1891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -494.639 106.196 -126.367 106.196 -267.731 -250.59 -126.367 -250.59 -395.595 GPRESSURE: 18500 -537.796 223.95 -230.663 54.8521 -249.8 -265.256 10.6473 9.56423 -316.151 PRESSAVG: 18500 -12.8649 -47.1892 -8.23754 -47.1892 1.508 3.40972 -8.23754 3.40972 5.67265 GPRESSAVG: 18500 -11.6025 -47.4964 -6.29379 -47.6763 1.47016 3.81016 -10.2295 3.11801 3.6626 TIMING: 18500 CPU: 164.079, 0.0087687/step Wall: 164.079, 0.0087687/step, 0.198514 hours remaining, 3856.410156 MB of memory in use. ENERGY: 18500 1879.6528 10367.7559 6826.9595 75.6800 -67448.3178 -834.5666 0.0000 0.0000 22078.9663 -27053.8698 312.0090 -49132.8362 -26863.8241 310.5267 -385.9881 -367.9154 311280.1417 -1.8947 -2.1566 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 -35.432 -377.573 -462.5 -377.573 327.709 -194.078 -462.5 -194.078 -62.8958 GPRESSURE: 19000 -84.9584 -381.999 -364.79 -272.593 378.83 -201.89 -366.829 -277.877 48.9439 PRESSAVG: 19000 7.98988 29.109 24.717 29.109 5.12109 -19.5233 24.717 -19.5233 5.75298 GPRESSAVG: 19000 6.28495 27.3831 25.3082 29.239 5.8741 -17.3113 24.4732 -20.1748 7.15888 TIMING: 19000 CPU: 168.465, 0.00877241/step Wall: 168.465, 0.00877241/step, 0.197379 hours remaining, 3856.410156 MB of memory in use. ENERGY: 19000 1868.6993 10433.8247 6865.0017 90.6336 -67774.2710 -592.2708 0.0000 0.0000 21866.6939 -27241.6886 309.0093 -49108.3826 -27218.7762 310.9077 76.4603 114.2719 310167.0321 6.2880 6.4393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 172.928 LDB: ============== END OF LOAD BALANCING =============== 172.928 LDB: =============== DONE WITH MIGRATION ================ 172.929 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 173.281 LDB: Largest compute 2926 load 0.039532 is 13.2% of average load 0.300305 LDB: Average compute 0.010245 is 3.4% of average load 0.300305 LDB: TIME 173.285 LOAD: AVG 0.300305 MAX 0.325962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.41 MB LDB: TIME 173.287 LOAD: AVG 0.300305 MAX 0.325962 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3856.41 MB LDB: TIME 173.29 LOAD: AVG 0.300305 MAX 0.316792 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3856.41 MB LDB: ============== END OF LOAD BALANCING =============== 173.292 LDB: =============== DONE WITH MIGRATION ================ 173.295 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 277.529 156.396 -391.461 156.396 108.172 -183.721 -391.461 -183.721 670.415 GPRESSURE: 19500 115.515 46.5645 -249.715 300.19 266.954 -112.275 -327.298 -123.575 672.112 PRESSAVG: 19500 -8.14122 15.5903 46.0775 15.5903 7.73508 -29.2705 46.0775 -29.2705 -1.10556 GPRESSAVG: 19500 -8.05032 14.6119 47.449 17.5116 8.1749 -29.251 45.8607 -28.5605 -1.48176 TIMING: 19500 CPU: 172.898, 0.00886694/step Wall: 172.898, 0.00886694/step, 0.198275 hours remaining, 3856.410156 MB of memory in use. ENERGY: 19500 1920.1339 10310.7692 6842.2538 100.3568 -67694.3321 -663.6858 0.0000 0.0000 21960.2222 -27224.2820 310.3310 -49184.5042 -26989.6225 308.9092 352.0383 351.5266 310353.5295 -0.5039 -0.4524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 202.614 -34.0258 -259.328 -34.0258 -228.019 79.6205 -259.328 79.6205 -151.958 GPRESSURE: 20000 219.339 -158.123 -118.042 148.182 -128.739 132.898 -214.224 -117.966 -235.606 PRESSAVG: 20000 6.34774 -40.2587 60.4691 -40.2587 5.95261 6.3215 60.4691 6.3215 10.9066 GPRESSAVG: 20000 4.78334 -39.8193 62.2062 -38.6744 6.76766 7.21144 59.8884 4.99903 11.879 TIMING: 20000 CPU: 177.272, 0.00874763/step Wall: 177.272, 0.00874763/step, 0.194392 hours remaining, 3856.410156 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 1953.2417 10450.9402 6910.5037 96.8595 -67800.7185 -634.1804 0.0000 0.0000 21963.7658 -27059.5879 310.3811 -49023.3538 -26872.4977 310.7348 -59.1211 -48.3355 309905.8463 7.7356 7.8100 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 939.847 219.89 -216.2 219.89 880.979 -262.509 -216.2 -262.509 279.606 GPRESSURE: 20500 772.122 -181.887 -92.3148 306.267 914.704 -203.183 -25.7533 -442.349 469.402 PRESSAVG: 20500 -3.85312 -11.7577 57.8596 -11.7577 -6.53967 -60.2213 57.8596 -60.2213 0.444352 GPRESSAVG: 20500 -3.97688 -10.8798 59.3654 -10.8404 -6.1989 -60.2644 56.3393 -58.4764 1.50947 TIMING: 20500 CPU: 181.688, 0.00883166/step Wall: 181.688, 0.00883166/step, 0.195033 hours remaining, 3856.410156 MB of memory in use. ENERGY: 20500 1846.4947 10421.0983 6888.5711 85.1711 -67996.8213 -420.9515 0.0000 0.0000 22110.0708 -27066.3667 312.4486 -49176.4375 -26867.8405 311.1506 700.1442 718.7428 309954.8802 -3.3161 -2.8888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 187.007 LDB: ============== END OF LOAD BALANCING =============== 187.007 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 187.009 LDB: ============= START OF LOAD BALANCING ============== 187.36 LDB: Largest compute 1202 load 0.039824 is 13.2% of average load 0.302006 LDB: Average compute 0.010265 is 3.4% of average load 0.302006 LDB: TIME 187.363 LOAD: AVG 0.302006 MAX 0.333237 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.41 MB LDB: TIME 187.365 LOAD: AVG 0.302006 MAX 0.333237 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3856.41 MB LDB: TIME 187.369 LOAD: AVG 0.302006 MAX 0.318378 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3856.41 MB LDB: ============== END OF LOAD BALANCING =============== 187.372 LDB: =============== DONE WITH MIGRATION ================ 187.374 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 3.86363 134.169 148.33 134.169 627.442 -160.518 148.33 -160.518 765.841 GPRESSURE: 21000 -74.4945 113.365 118.829 45.623 700.964 -102.059 -117.874 -63.6555 853.698 PRESSAVG: 21000 -0.330317 -14.5084 14.5667 -14.5084 -4.14588 7.1365 14.5667 7.1365 -2.79129 GPRESSAVG: 21000 -0.0612183 -14.0951 15.2929 -16.4551 -3.48055 7.51089 13.5851 9.29469 -2.56848 TIMING: 21000 CPU: 186.098, 0.00882065/step Wall: 186.098, 0.00882065/step, 0.193564 hours remaining, 3856.410156 MB of memory in use. ENERGY: 21000 1866.7198 10310.8214 6877.4855 96.5150 -67791.5519 -640.8544 0.0000 0.0000 21931.9020 -27348.9625 309.9308 -49280.8646 -27186.5641 310.9457 465.7155 493.3892 309890.2214 -2.4225 -2.0368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 21500 TO 310 KELVIN. PRESSURE: 21500 -302.35 -52.9965 207.06 -52.9965 -313.724 -327.671 207.06 -327.671 -204.37 GPRESSURE: 21500 -190.766 -91.8397 363.147 -100.108 -386.905 -311.462 251.268 -502.796 -204.334 PRESSAVG: 21500 -12.4706 -16.6508 13.3811 -16.6508 2.68732 -37.6538 13.3811 -37.6538 -3.08242 GPRESSAVG: 21500 -14.1181 -18.0048 13.2236 -18.0123 1.66869 -37.026 15.9018 -38.2907 -3.95902 TIMING: 21500 CPU: 190.524, 0.00885181/step Wall: 190.524, 0.00885181/step, 0.193019 hours remaining, 3856.410156 MB of memory in use. ENERGY: 21500 1858.7646 10299.9180 6827.3995 84.6990 -67701.6449 -620.0120 0.0000 0.0000 21816.1454 -27434.7305 308.2950 -49250.8758 -27224.9241 309.0183 -273.4816 -260.6684 311399.1265 -4.2886 -5.4695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 22000 TO 310 KELVIN. PRESSURE: 22000 125.701 218.619 21.3273 218.619 -88.3047 24.035 21.3273 24.035 -610.458 GPRESSURE: 22000 141.051 62.82 47.2397 248.449 -17.7133 -76.2113 46.225 -141.589 -677.486 PRESSAVG: 22000 -12.5467 4.93527 -37.2522 4.93527 -0.199851 -47.0185 -37.2522 -47.0185 -11.2223 GPRESSAVG: 22000 -12.0502 5.58582 -37.7048 6.29826 1.02857 -47.2032 -36.8386 -46.6124 -11.5743 TIMING: 22000 CPU: 194.923, 0.00879865/step Wall: 194.923, 0.00879865/step, 0.190637 hours remaining, 3856.410156 MB of memory in use. ENERGY: 22000 1891.4725 10325.0171 6872.6371 87.1129 -67551.0696 -774.6222 0.0000 0.0000 22048.8286 -27100.6236 311.5831 -49149.4522 -26784.5858 308.2657 -191.0206 -184.7162 310904.4601 -7.9896 -7.5320 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 219.049 -155.561 -81.8446 -155.561 -782.549 -346.855 -81.8446 -346.855 457.542 GPRESSURE: 22500 21.694 -194.346 -259.195 -70.5473 -631.646 -417.764 -109.953 -270.077 485.422 PRESSAVG: 22500 -2.52649 -13.6447 -9.21968 -13.6447 14.819 -21.7714 -9.21968 -21.7714 -1.96463 GPRESSAVG: 22500 -0.0336706 -15.3548 -10.203 -17.3756 14.8976 -21.9557 -7.81546 -20.9845 -1.03584 TIMING: 22500 CPU: 199.311, 0.00877559/step Wall: 199.311, 0.00877559/step, 0.188919 hours remaining, 3856.410156 MB of memory in use. ENERGY: 22500 1907.9247 10243.6717 6811.8036 73.2984 -67754.8796 -545.6680 0.0000 0.0000 22009.5545 -27254.2946 311.0281 -49263.8492 -27107.7537 310.9122 -35.3195 -41.5098 310057.4172 3.4426 4.6094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 201.127 LDB: ============== END OF LOAD BALANCING =============== 201.127 LDB: =============== DONE WITH MIGRATION ================ 201.128 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 201.483 LDB: Largest compute 106 load 0.043368 is 14.2% of average load 0.305265 LDB: Average compute 0.010279 is 3.4% of average load 0.305265 LDB: TIME 201.485 LOAD: AVG 0.305265 MAX 0.338518 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.41 MB LDB: TIME 201.488 LOAD: AVG 0.305265 MAX 0.338518 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3856.41 MB LDB: TIME 201.491 LOAD: AVG 0.305265 MAX 0.321668 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3856.41 MB LDB: ============== END OF LOAD BALANCING =============== 201.494 LDB: =============== DONE WITH MIGRATION ================ 201.496 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 371.946 -97.8793 47.0768 -97.8793 468.576 -194.172 47.0768 -194.172 410.123 GPRESSURE: 23000 238.738 3.47216 -17.8006 -137.048 529.864 -5.61022 133.343 -156.615 519.304 PRESSAVG: 23000 -19.2825 -3.77675 -27.1177 -3.77675 -11.3549 -1.01347 -27.1177 -1.01347 1.0279 GPRESSAVG: 23000 -20.89 -3.25675 -25.439 -5.42244 -12.0308 -2.68055 -26.6567 1.22855 1.57189 TIMING: 23000 CPU: 203.693, 0.00876345/step Wall: 203.693, 0.00876345/step, 0.187441 hours remaining, 3856.410156 MB of memory in use. ENERGY: 23000 1803.1589 10330.5870 6874.0711 77.3570 -67853.1554 -544.7254 0.0000 0.0000 21800.0754 -27512.6314 308.0679 -49312.7068 -27354.3572 310.1834 416.8818 429.3022 309772.9046 -9.8698 -10.4497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 23500 TO 310 KELVIN. PRESSURE: 23500 -514.936 -17.616 100.581 -17.616 310.019 -519.796 100.581 -519.796 -233.575 GPRESSURE: 23500 -329.359 -5.78846 100.235 -110.669 152.993 -402.971 206.363 -464.097 -240.557 PRESSAVG: 23500 22.9369 48.5652 -4.26923 48.5652 -13.6911 -51.9366 -4.26923 -51.9366 3.37532 GPRESSAVG: 23500 23.7682 45.6998 -3.6547 47.6682 -14.8834 -50.5304 -3.8331 -55.4264 3.67098 TIMING: 23500 CPU: 208.119, 0.0088521/step Wall: 208.119, 0.0088521/step, 0.188107 hours remaining, 3856.410156 MB of memory in use. ENERGY: 23500 1831.1193 10362.3062 6782.4600 84.6579 -67679.7949 -686.7332 0.0000 0.0000 21823.3406 -27482.6443 308.3966 -49305.9849 -27361.5651 309.3109 -146.1642 -138.9743 310922.7337 4.2070 4.1853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24000 TO 310 KELVIN. PRESSURE: 24000 698.325 -226.87 -181.94 -226.87 964.949 -68.4066 -181.94 -68.4066 219.758 GPRESSURE: 24000 853.772 -142.204 -354.23 -391.598 762.848 25.8953 -69.2249 -110.99 225.632 PRESSAVG: 24000 -0.444606 -11.5832 -10.6171 -11.5832 -7.57641 64.8669 -10.6171 64.8669 6.19987 GPRESSAVG: 24000 -0.621916 -8.53781 -8.97178 -11.855 -6.63525 63.7403 -10.6065 65.8057 6.22027 TIMING: 24000 CPU: 212.55, 0.00886132/step Wall: 212.55, 0.00886132/step, 0.187072 hours remaining, 3862.410156 MB of memory in use. ENERGY: 24000 1859.7043 10296.7429 6865.2680 71.1362 -67954.6278 -416.0767 0.0000 0.0000 21913.2755 -27364.5776 309.6676 -49277.8531 -27129.8025 309.2298 627.6775 614.0842 309757.9011 -0.6070 -0.3456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 215.265 LDB: ============== END OF LOAD BALANCING =============== 215.265 LDB: =============== DONE WITH MIGRATION ================ 215.267 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 215.626 LDB: Largest compute 3070 load 0.040425 is 13.3% of average load 0.303219 LDB: Average compute 0.010249 is 3.4% of average load 0.303219 LDB: TIME 215.629 LOAD: AVG 0.303219 MAX 0.332966 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.41 MB LDB: TIME 215.631 LOAD: AVG 0.303219 MAX 0.332966 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3862.41 MB LDB: TIME 215.635 LOAD: AVG 0.303219 MAX 0.319841 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3862.41 MB LDB: ============== END OF LOAD BALANCING =============== 215.637 LDB: =============== DONE WITH MIGRATION ================ 215.64 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 24500 TO 310 KELVIN. PRESSURE: 24500 210.603 126.084 -292.481 126.084 648.776 -265.655 -292.481 -265.655 277.03 GPRESSURE: 24500 302.114 206.487 -358.12 250.782 583.128 -323.908 -265.89 -350.697 262.48 PRESSAVG: 24500 2.71112 -44.8899 -1.81652 -44.8899 -13.8174 20.6933 -1.81652 20.6933 19.9979 GPRESSAVG: 24500 2.94758 -47.4495 -2.59352 -48.7573 -13.8695 22.3884 -4.32 21.4862 21.1778 TIMING: 24500 CPU: 216.992, 0.00888481/step Wall: 216.992, 0.00888481/step, 0.186334 hours remaining, 3862.410156 MB of memory in use. ENERGY: 24500 1858.2492 10444.7655 6832.2801 80.8321 -67819.8105 -534.3954 0.0000 0.0000 22024.4529 -27113.6261 311.2387 -49138.0790 -26902.8585 309.4099 378.8028 382.5738 310388.8134 2.9639 3.4186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25000 TO 310 KELVIN. PRESSURE: 25000 -533.39 206.393 204.012 206.393 549.487 -3.93125 204.012 -3.93125 -36.5977 GPRESSURE: 25000 -386.991 333.387 207.848 133.627 357.443 54.4658 11.1183 -221.527 2.61532 PRESSAVG: 25000 -0.826928 -43.4602 -22.9743 -43.4602 -3.83969 35.4584 -22.9743 35.4584 -0.243186 GPRESSAVG: 25000 0.0707121 -43.9477 -21.7606 -44.4521 -3.28268 37.9715 -21.6939 35.421 -1.43637 TIMING: 25000 CPU: 221.42, 0.00885477/step Wall: 221.42, 0.00885477/step, 0.184474 hours remaining, 3862.410156 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 1857.4584 10451.2838 6879.0322 69.7539 -67827.5139 -480.5434 0.0000 0.0000 21983.6628 -27066.8662 310.6622 -49050.5290 -26892.6144 311.2485 -6.8336 -8.9774 311339.5013 -1.6366 -1.5494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 25500 TO 310 KELVIN. PRESSURE: 25500 -66.8706 245.55 -260.307 245.55 -8.14685 7.64399 -260.307 7.64399 520.378 GPRESSURE: 25500 142.82 198.54 -430.153 276.774 -86.685 99.8845 -32.1799 -31.0222 421.671 PRESSAVG: 25500 8.83102 -0.889046 -1.55117 -0.889046 -9.08878 24.6126 -1.55117 24.6126 -0.792958 GPRESSAVG: 25500 8.19983 -1.82809 -2.20993 -1.70673 -6.56463 25.5635 -1.0757 26.2409 -0.712389 TIMING: 25500 CPU: 225.81, 0.00878142/step Wall: 225.81, 0.00878141/step, 0.181726 hours remaining, 3862.410156 MB of memory in use. ENERGY: 25500 1900.2733 10346.2973 6912.2440 81.9872 -67752.5698 -535.2838 0.0000 0.0000 21856.9233 -27190.1285 308.8712 -49047.0519 -27081.4166 311.2325 148.4536 159.2687 311303.2493 -0.3502 0.3076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 229.377 LDB: ============== END OF LOAD BALANCING =============== 229.377 LDB: =============== DONE WITH MIGRATION ================ 229.379 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 229.73 LDB: Largest compute 156 load 0.037625 is 12.5% of average load 0.301808 LDB: Average compute 0.010253 is 3.4% of average load 0.301808 LDB: TIME 229.732 LOAD: AVG 0.301808 MAX 0.332531 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.41 MB LDB: TIME 229.735 LOAD: AVG 0.301808 MAX 0.332531 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3862.41 MB LDB: TIME 229.738 LOAD: AVG 0.301808 MAX 0.318381 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3862.41 MB LDB: ============== END OF LOAD BALANCING =============== 229.74 LDB: =============== DONE WITH MIGRATION ================ 229.743 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 -313.71 -184.911 91.5241 -184.911 48.836 -172.404 91.5241 -172.404 -258.28 GPRESSURE: 26000 -297.904 -186.629 179.413 -77.6691 62.0827 -304.099 215.117 54.04 -235.516 PRESSAVG: 26000 4.53547 -4.34925 8.13008 -4.34925 -4.75022 22.0357 8.13008 22.0357 -2.99001 GPRESSAVG: 26000 4.03047 -3.75732 8.27283 -4.03283 -4.87495 21.5543 7.3067 24.0402 -2.83533 TIMING: 26000 CPU: 230.229, 0.00883667/step Wall: 230.229, 0.00883667/step, 0.181643 hours remaining, 3862.410156 MB of memory in use. ENERGY: 26000 1828.7466 10271.3524 6841.6970 83.1680 -67680.1065 -722.9353 0.0000 0.0000 21890.0072 -27488.0706 309.3387 -49378.0778 -27313.1377 309.5582 -174.3846 -157.1123 309752.5959 -1.0683 -1.2266 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 242.09 -222.772 189.839 -222.772 287.403 214.557 189.839 214.557 1568.53 GPRESSURE: 26500 347.278 -166.361 162.524 -160.114 216.291 132.381 42.5453 164.258 1645.82 PRESSAVG: 26500 -19.433 -7.88646 8.81087 -7.88646 -0.478247 28.1539 8.81087 28.1539 -12.684 GPRESSAVG: 26500 -18.3977 -8.26872 9.3766 -6.8843 -0.316409 29.5428 7.55788 28.2952 -11.2111 TIMING: 26500 CPU: 234.595, 0.00873195/step Wall: 234.595, 0.00873195/step, 0.178277 hours remaining, 3862.410156 MB of memory in use. ENERGY: 26500 1864.9764 10341.2189 6838.8925 82.6624 -68032.6007 -408.2498 0.0000 0.0000 21840.7518 -27472.3485 308.6427 -49313.1003 -27282.4827 309.0043 699.3395 736.4632 310456.3322 -10.8651 -9.9751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 49.6649 -361.942 235.079 -361.942 138.557 -326.707 235.079 -326.707 327.067 GPRESSURE: 27000 -21.0242 -305.331 92.2458 -412.658 297.1 -234.308 396.678 -335.539 272.56 PRESSAVG: 27000 -17.3166 -15.1293 36.5069 -15.1293 -17.3675 24.2613 36.5069 24.2613 -1.9202 GPRESSAVG: 27000 -20.2896 -17.1872 35.8328 -13.8417 -17.6418 24.016 35.4961 24.1495 -1.57089 TIMING: 27000 CPU: 238.963, 0.00873782/step Wall: 238.963, 0.00873782/step, 0.177183 hours remaining, 3862.410156 MB of memory in use. ENERGY: 27000 1829.0881 10400.0502 6846.8784 87.6219 -67679.5503 -675.9360 0.0000 0.0000 21769.6378 -27422.2098 307.6377 -49191.8476 -27323.2388 309.4436 171.7629 182.8787 311095.6141 -12.2014 -13.1674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 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 LDB: ============= START OF LOAD BALANCING ============== 243.422 LDB: ============== END OF LOAD BALANCING =============== 243.422 LDB: =============== DONE WITH MIGRATION ================ 243.423 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 243.77 LDB: Largest compute 3217 load 0.039693 is 13.3% of average load 0.299029 LDB: Average compute 0.010229 is 3.4% of average load 0.299029 LDB: TIME 243.773 LOAD: AVG 0.299029 MAX 0.331166 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.41 MB LDB: TIME 243.775 LOAD: AVG 0.299029 MAX 0.331166 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3862.41 MB LDB: TIME 243.781 LOAD: AVG 0.299029 MAX 0.315459 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3862.41 MB LDB: ============== END OF LOAD BALANCING =============== 243.784 LDB: =============== DONE WITH MIGRATION ================ 243.786 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 -563.87 -112.241 -339.418 -112.241 293.958 -204.608 -339.418 -204.608 -289.434 GPRESSURE: 27500 -510.586 -78.4366 -163.078 -198.537 374.867 -200.503 -351.552 -440.845 -385.079 PRESSAVG: 27500 19.4272 -24.677 42.1981 -24.677 13.4184 -34.4237 42.1981 -34.4237 16.9401 GPRESSAVG: 27500 21.059 -24.2462 43.4069 -26.279 13.1414 -35.2975 41.8552 -31.9811 15.97 TIMING: 27500 CPU: 243.389, 0.00885093/step Wall: 243.389, 0.00885093/step, 0.178248 hours remaining, 3862.410156 MB of memory in use. ENERGY: 27500 1874.2536 10319.0832 6839.9604 85.9481 -67731.0384 -579.8271 0.0000 0.0000 22004.4082 -27187.2121 310.9554 -49191.6202 -26947.1665 309.1808 -186.4487 -173.5993 311489.9346 16.5952 16.7234 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 28000 TO 310 KELVIN. PRESSURE: 28000 -316.29 205.578 150.638 205.578 -392.02 -217.015 150.638 -217.015 26.834 GPRESSURE: 28000 -259.838 279.311 75.9968 365.694 -328.994 -85.8059 105.745 18.4067 -68.0634 PRESSAVG: 28000 3.87769 14.2177 6.12509 14.2177 18.1937 -31.9392 6.12509 -31.9392 12.3513 GPRESSAVG: 28000 4.39685 12.6741 7.81716 12.3194 18.953 -32.5253 8.11121 -32.6085 14.5216 TIMING: 28000 CPU: 247.788, 0.00879745/step Wall: 247.788, 0.00879745/step, 0.175949 hours remaining, 3868.410156 MB of memory in use. ENERGY: 28000 1861.6547 10486.4124 6804.9468 74.3226 -67775.7779 -516.6417 0.0000 0.0000 21907.1547 -27157.9284 309.5811 -49065.0831 -27015.7480 310.9317 -227.1585 -218.9650 310893.5421 11.4742 12.6238 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 -643.826 207.736 325.928 207.736 334.107 -59.9302 325.928 -59.9302 54.8081 GPRESSURE: 28500 -471.279 242.907 383.431 57.2176 291.172 -40.0869 232.336 37.1303 43.6457 PRESSAVG: 28500 2.70457 64.6789 -10.8018 64.6789 6.22321 49.996 -10.8018 49.996 -12.7643 GPRESSAVG: 28500 3.48952 62.6872 -11.8469 65.5825 7.66616 48.2887 -8.67942 50.5612 -11.7898 TIMING: 28500 CPU: 252.184, 0.00879365/step Wall: 252.184, 0.00879365/step, 0.174652 hours remaining, 3868.410156 MB of memory in use. ENERGY: 28500 1926.0733 10418.8288 6895.9877 77.1498 -67645.5632 -655.9143 0.0000 0.0000 21810.9477 -27172.4902 308.2215 -48983.4378 -27022.2077 310.0976 -84.9705 -45.4874 310791.7451 -1.2788 -0.2114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 257.489 LDB: ============== END OF LOAD BALANCING =============== 257.489 LDB: =============== DONE WITH MIGRATION ================ 257.491 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 257.837 LDB: Largest compute 3217 load 0.038738 is 12.9% of average load 0.299186 LDB: Average compute 0.010224 is 3.4% of average load 0.299186 LDB: TIME 257.84 LOAD: AVG 0.299186 MAX 0.340761 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.41 MB LDB: TIME 257.842 LOAD: AVG 0.299186 MAX 0.340761 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3868.41 MB LDB: TIME 257.848 LOAD: AVG 0.299186 MAX 0.315532 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3868.41 MB LDB: ============== END OF LOAD BALANCING =============== 257.851 LDB: =============== DONE WITH MIGRATION ================ 257.853 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 328.151 -68.137 174.63 -68.137 -93.8781 -67.3665 174.63 -67.3665 -428.821 GPRESSURE: 29000 194.624 -220.612 146.824 -108.461 27.6683 -30.9858 210.241 -329.23 -481.678 PRESSAVG: 29000 5.05067 3.81504 6.50179 3.81504 14.5615 -25.8336 6.50179 -25.8336 13.0201 GPRESSAVG: 29000 4.69298 3.95185 6.21599 4.09129 13.236 -25.9321 4.05312 -26.2463 11.774 TIMING: 29000 CPU: 256.575, 0.00878011/step Wall: 256.575, 0.00878011/step, 0.173163 hours remaining, 3868.410156 MB of memory in use. ENERGY: 29000 1884.9719 10406.2581 6896.6652 80.5014 -67675.1157 -678.1780 0.0000 0.0000 21936.4803 -27148.4167 309.9955 -49084.8970 -27077.9964 311.0891 -64.8494 -86.4617 309823.0277 10.8774 9.9010 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 -391.983 -199.553 -378.321 -199.553 218.742 -181.47 -378.321 -181.47 304.298 GPRESSURE: 29500 -394.759 -116.246 -373.918 -186.855 274.1 -367.645 -419.589 -194.526 348.701 PRESSAVG: 29500 -3.70003 13.9407 17.9558 13.9407 11.5527 -9.86559 17.9558 -9.86559 0.0517252 GPRESSAVG: 29500 -2.69567 15.0304 17.179 13.9661 10.9272 -10.3358 19.4982 -9.51643 1.74588 TIMING: 29500 CPU: 260.945, 0.00874145/step Wall: 260.945, 0.00874145/step, 0.171187 hours remaining, 3868.410156 MB of memory in use. ENERGY: 29500 1877.7253 10390.2002 6900.8836 86.5889 -68110.6313 -492.1292 0.0000 0.0000 21933.0539 -27414.3086 309.9471 -49347.3625 -27213.3364 309.9090 43.6857 76.0141 310206.4639 2.6348 3.3258 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 -289.179 -55.1835 408.984 -55.1835 -481.101 -205.74 408.984 -205.74 389.699 GPRESSURE: 30000 -210.711 108.708 436.526 96.12 -362.075 -258.89 108.533 -169.865 122.334 PRESSAVG: 30000 -14.6396 59.3382 25.6311 59.3382 -16.1058 43.3077 25.6311 43.3077 13.3176 GPRESSAVG: 30000 -13.5474 58.7982 25.8134 58.7088 -15.6624 44.0862 25.6546 44.6188 10.6912 TIMING: 30000 CPU: 265.341, 0.00879118/step Wall: 265.341, 0.00879118/step, 0.17094 hours remaining, 3868.410156 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 1913.1965 10377.3778 6827.4876 81.5696 -67934.7838 -593.1203 0.0000 0.0000 21666.0807 -27662.1920 306.1743 -49328.2727 -27581.5021 309.1740 -126.8602 -150.1510 310536.2691 -5.8093 -6.1728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30500 TO 310 KELVIN. PRESSURE: 30500 580.986 -219.924 -196.264 -219.924 907.481 -383.71 -196.264 -383.71 517.958 GPRESSURE: 30500 567.298 -206.215 -91.5578 -218.348 993.328 -650.126 -338.137 -290.071 495.187 PRESSAVG: 30500 10.3059 -3.87748 19.2643 -3.87748 7.43788 2.06824 19.2643 2.06824 2.13766 GPRESSAVG: 30500 9.28094 -2.82963 20.3055 -3.55514 8.25915 2.05202 19.5913 1.99204 1.0854 TIMING: 30500 CPU: 269.747, 0.00881205/step Wall: 269.747, 0.00881205/step, 0.170122 hours remaining, 3868.410156 MB of memory in use. ENERGY: 30500 1859.9711 10376.7584 6799.1211 87.4692 -68006.6806 -565.4365 0.0000 0.0000 21817.2336 -27631.5637 308.3103 -49448.7973 -27513.6269 308.5836 668.8081 685.2710 310007.5748 6.6271 6.2085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 271.571 LDB: ============== END OF LOAD BALANCING =============== 271.571 LDB: =============== DONE WITH MIGRATION ================ 271.572 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 271.921 LDB: Largest compute 106 load 0.039717 is 13.2% of average load 0.301333 LDB: Average compute 0.010261 is 3.4% of average load 0.301333 LDB: TIME 271.924 LOAD: AVG 0.301333 MAX 0.333513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.41 MB LDB: TIME 271.926 LOAD: AVG 0.301333 MAX 0.333513 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3868.41 MB LDB: TIME 271.932 LOAD: AVG 0.301333 MAX 0.317842 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3868.41 MB LDB: ============== END OF LOAD BALANCING =============== 271.934 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 271.937 WRITING COORDINATES TO DCD FILE AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31000 TO 310 KELVIN. PRESSURE: 31000 -223.561 -27.3044 -47.5873 -27.3044 -781.061 25.6442 -47.5873 25.6442 -748.891 GPRESSURE: 31000 -339.394 115.152 -5.61373 -36.8125 -717.584 73.3782 -93.9909 27.6017 -729.514 PRESSAVG: 31000 9.71881 -14.353 33.7291 -14.353 -1.56715 -12.0755 33.7291 -12.0755 -1.894 GPRESSAVG: 31000 8.47744 -14.656 35.6307 -15.4902 -1.30931 -12.2459 33.0792 -13.2149 -2.59844 TIMING: 31000 CPU: 274.141, 0.00878774/step Wall: 274.141, 0.00878774/step, 0.168432 hours remaining, 3874.410156 MB of memory in use. ENERGY: 31000 1905.0644 10363.2454 6876.0022 81.2986 -67883.3768 -740.4104 0.0000 0.0000 21955.4744 -27442.7022 310.2639 -49398.1767 -27332.4823 309.2683 -584.5044 -595.4974 311016.9479 2.0859 1.5232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 -565.493 189.261 -216.988 189.261 514.355 92.308 -216.988 92.308 -26.0146 GPRESSURE: 31500 -550.825 -46.0098 -163.653 190.72 406.874 -47.3419 15.4426 -70.2634 29.2586 PRESSAVG: 31500 23.745 -12.7513 -34.566 -12.7513 5.7773 39.1026 -34.566 39.1026 -18.633 GPRESSAVG: 31500 23.2096 -11.8595 -33.9974 -12.4349 4.44909 38.7726 -34.7242 38.6212 -18.5215 TIMING: 31500 CPU: 278.563, 0.00884486/step Wall: 278.563, 0.00884486/step, 0.168298 hours remaining, 3880.410156 MB of memory in use. ENERGY: 31500 1948.7134 10294.9024 6915.4723 86.6869 -68198.3924 -624.0357 0.0000 0.0000 21923.5903 -27653.0627 309.8133 -49576.6530 -27551.9936 309.4052 -25.7173 -38.2311 308750.7725 3.6298 3.0457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 470.713 -108.562 -234.361 -108.562 -12.3398 -31.7657 -234.361 -31.7657 174.048 GPRESSURE: 32000 535.253 -214.18 -145.38 -192.364 56.5302 99.2512 -25.3249 -81.8447 193.484 PRESSAVG: 32000 -8.79675 4.76039 -4.46944 4.76039 -8.61741 17.1372 -4.46944 17.1372 3.94243 GPRESSAVG: 32000 -8.43887 3.01645 -4.99268 6.31344 -9.74608 15.1833 -5.19454 18.344 4.90351 TIMING: 32000 CPU: 282.955, 0.00878466/step Wall: 282.955, 0.00878466/step, 0.165932 hours remaining, 3880.410156 MB of memory in use. ENERGY: 32000 1822.8015 10405.4875 6868.1613 92.7574 -67275.8899 -963.1148 0.0000 0.0000 21882.0019 -27167.7951 309.2256 -49049.7971 -27064.6970 310.4748 210.8070 261.7559 310039.5248 -4.4906 -4.4271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 285.639 LDB: ============== END OF LOAD BALANCING =============== 285.639 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 285.641 LDB: ============= START OF LOAD BALANCING ============== 285.988 LDB: Largest compute 106 load 0.038648 is 12.9% of average load 0.300163 LDB: Average compute 0.010255 is 3.4% of average load 0.300163 LDB: TIME 285.992 LOAD: AVG 0.300163 MAX 0.327798 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3880.41 MB LDB: TIME 285.994 LOAD: AVG 0.300163 MAX 0.327798 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3880.41 MB LDB: TIME 285.999 LOAD: AVG 0.300163 MAX 0.316668 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3880.41 MB LDB: ============== END OF LOAD BALANCING =============== 286.002 LDB: =============== DONE WITH MIGRATION ================ 286.004 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 -317.715 -19.0916 63.2908 -19.0916 49.2743 18.5683 63.2908 18.5683 -103.807 GPRESSURE: 32500 -314.24 55.193 224.716 -56.654 21.0865 43.6036 174.158 164.447 20.7121 PRESSAVG: 32500 -11.1536 10.8507 54.1349 10.8507 4.29093 9.87914 54.1349 9.87914 -14.2071 GPRESSAVG: 32500 -11.4912 11.3886 53.3056 11.0423 5.47621 9.69106 53.2452 10.9083 -14.1 TIMING: 32500 CPU: 287.335, 0.00875892/step Wall: 287.335, 0.00875892/step, 0.16423 hours remaining, 3886.410156 MB of memory in use. ENERGY: 32500 1828.4367 10360.0926 6885.3509 89.7105 -67800.5433 -697.7395 0.0000 0.0000 21830.6621 -27504.0301 308.5001 -49334.6922 -27352.6288 308.9413 -124.0827 -90.8139 310508.4870 -7.0233 -6.7050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -74.8084 -290.474 40.1237 -290.474 160.796 101.588 40.1237 101.588 199.155 GPRESSURE: 33000 10.0542 -82.2975 54.9761 -186.361 184.429 -164.04 90.6521 286.853 202.83 PRESSAVG: 33000 -15.9003 13.9844 51.1433 13.9844 -3.26324 4.98407 51.1433 4.98407 2.95161 GPRESSAVG: 33000 -14.632 16.0095 52.0157 14.585 -3.66708 6.17379 50.8094 4.36582 2.38085 TIMING: 33000 CPU: 291.751, 0.00883166/step Wall: 291.751, 0.00883166/step, 0.164367 hours remaining, 3886.410156 MB of memory in use. ENERGY: 33000 1865.0602 10375.7962 6835.7565 85.3114 -67775.4125 -688.3350 0.0000 0.0000 22030.6879 -27271.1354 311.3268 -49301.8233 -27022.6466 308.3844 95.0474 132.4376 310936.7075 -5.4040 -5.3061 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 4.46883 13.0173 293.431 13.0173 -316.962 -209.587 293.431 -209.587 -514.194 GPRESSURE: 33500 -0.463204 1.29891 190.034 20.4308 -318.36 63.042 482.433 -71.7914 -471.05 PRESSAVG: 33500 10.8915 8.89142 32.6375 8.89142 -9.77413 16.495 32.6375 16.495 1.85872 GPRESSAVG: 33500 12.6411 8.64424 32.5653 8.81266 -7.90636 17.9119 35.6515 14.1706 1.39022 TIMING: 33500 CPU: 296.183, 0.00886486/step Wall: 296.183, 0.00886486/step, 0.163754 hours remaining, 3886.410156 MB of memory in use. ENERGY: 33500 1879.7641 10417.3203 6861.4295 84.5035 -67792.2597 -710.7787 0.0000 0.0000 21746.3055 -27513.7154 307.3080 -49260.0210 -27438.7582 309.5366 -275.5626 -263.2910 311304.6522 0.9920 2.0417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 299.756 LDB: ============== END OF LOAD BALANCING =============== 299.756 LDB: =============== DONE WITH MIGRATION ================ 299.758 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 300.111 LDB: Largest compute 454 load 0.040018 is 13.3% of average load 0.301437 LDB: Average compute 0.010239 is 3.4% of average load 0.301437 LDB: TIME 300.115 LOAD: AVG 0.301437 MAX 0.331498 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.41 MB LDB: TIME 300.116 LOAD: AVG 0.301437 MAX 0.331498 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3886.41 MB LDB: TIME 300.12 LOAD: AVG 0.301437 MAX 0.317825 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3886.41 MB LDB: ============== END OF LOAD BALANCING =============== 300.123 LDB: =============== DONE WITH MIGRATION ================ 300.124 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 135.293 157.809 177.309 157.809 -100.336 -133.252 177.309 -133.252 150.819 GPRESSURE: 34000 82.1673 206.701 143.015 -152.648 46.094 -211.65 407.306 -171.559 214.723 PRESSAVG: 34000 -10.6761 -11.2199 45.5237 -11.2199 -9.40489 38.0069 45.5237 38.0069 12.8293 GPRESSAVG: 34000 -8.86552 -10.4792 44.4486 -11.9421 -9.32045 37.4589 42.9252 39.3979 13.1842 TIMING: 34000 CPU: 300.603, 0.00883874/step Wall: 300.603, 0.00883874/step, 0.162044 hours remaining, 3886.410156 MB of memory in use. ENERGY: 34000 1814.4487 10403.7669 6848.8250 100.1834 -67837.0561 -696.1764 0.0000 0.0000 22051.4627 -27314.5456 311.6204 -49366.0084 -27092.9990 310.0775 61.9251 114.3279 310564.5548 -2.4172 -1.6672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34500 TO 310 KELVIN. PRESSURE: 34500 600.72 313.637 63.7449 313.637 -457.592 346.632 63.7449 346.632 92.4674 GPRESSURE: 34500 558.788 -78.4796 -132.12 329.361 -318.892 89.4204 343.827 468.732 71.8741 PRESSAVG: 34500 0.651264 18.4871 24.0475 18.4871 6.82349 49.5193 24.0475 49.5193 -10.2998 GPRESSAVG: 34500 3.02666 18.7301 25.4641 19.5585 7.8259 48.5218 25.2416 48.5322 -10.7006 TIMING: 34500 CPU: 304.933, 0.00866166/step Wall: 304.933, 0.00866166/step, 0.157594 hours remaining, 3886.410156 MB of memory in use. ENERGY: 34500 1853.4047 10346.4164 6798.6898 80.4811 -67772.0830 -714.0688 0.0000 0.0000 21901.9720 -27505.1877 309.5078 -49407.1597 -27344.3527 310.3053 78.5315 103.9233 310353.0422 -0.9417 0.0507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 35000 TO 310 KELVIN. PRESSURE: 35000 427.54 -155.92 -23.4067 -155.92 834.639 -43.2517 -23.4067 -43.2517 -386.04 GPRESSURE: 35000 264.455 23.8155 -84.936 -259.625 804.535 -129.504 139.785 110.486 -171.046 PRESSAVG: 35000 10.4206 -27.3437 -21.6467 -27.3437 -1.66855 -26.8808 -21.6467 -26.8808 -16.6581 GPRESSAVG: 35000 9.15985 -26.7009 -17.7429 -26.5707 0.626009 -28.3162 -22.3265 -23.1553 -16.9855 TIMING: 35000 CPU: 309.256, 0.00864463/step Wall: 309.256, 0.00864464/step, 0.156084 hours remaining, 3886.410156 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 1826.3356 10319.0855 6920.2384 88.5221 -67942.4454 -459.4653 0.0000 0.0000 21771.3093 -27476.4196 307.6614 -49247.7290 -27500.3812 310.7782 292.0463 299.3148 310417.8575 -2.6354 -2.3999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 313.652 LDB: ============== END OF LOAD BALANCING =============== 313.652 LDB: =============== DONE WITH MIGRATION ================ 313.653 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 314 LDB: Largest compute 2960 load 0.038873 is 12.9% of average load 0.301916 LDB: Average compute 0.010234 is 3.4% of average load 0.301916 LDB: TIME 314.003 LOAD: AVG 0.301916 MAX 0.329504 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.41 MB LDB: TIME 314.005 LOAD: AVG 0.301916 MAX 0.329504 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3886.41 MB LDB: TIME 314.009 LOAD: AVG 0.301916 MAX 0.3185 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3886.41 MB LDB: ============== END OF LOAD BALANCING =============== 314.011 LDB: =============== DONE WITH MIGRATION ================ 314.014 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 741.377 66.4101 -49.5356 66.4101 554.412 -140.818 -49.5356 -140.818 110.102 GPRESSURE: 35500 498.964 -98.211 -79.6112 59.1108 641.744 -35.2326 -22.9368 -218.621 266.944 PRESSAVG: 35500 7.6586 -39.5309 -19.7769 -39.5309 -0.105361 29.404 -19.7769 29.404 14.7729 GPRESSAVG: 35500 5.72205 -39.8939 -18.9434 -39.6271 0.837275 28.6059 -20.4244 30.9787 13.6314 TIMING: 35500 CPU: 313.615, 0.00871943/step Wall: 313.615, 0.00871943/step, 0.156223 hours remaining, 3886.410156 MB of memory in use. ENERGY: 35500 1875.3909 10347.6276 6910.0526 79.8660 -67812.8117 -524.4697 0.0000 0.0000 22108.6200 -27015.7244 312.4281 -49124.3444 -26814.0948 309.3952 468.6303 469.2175 310778.9038 7.4420 6.7302 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 -483.528 518.96 -545.441 518.96 101.628 411.355 -545.441 411.355 981.634 GPRESSURE: 36000 -387.491 393.762 -399.978 201.644 193.701 434.921 -403.581 437.017 903.193 PRESSAVG: 36000 4.25628 33.9356 19.2474 33.9356 4.57244 40.791 19.2474 40.791 -4.21807 GPRESSAVG: 36000 4.7965 33.4236 20.9488 34.4216 4.37182 42.0185 19.1819 43.0984 -4.56103 TIMING: 36000 CPU: 317.976, 0.00872133/step Wall: 317.976, 0.00872132/step, 0.155046 hours remaining, 3886.410156 MB of memory in use. ENERGY: 36000 1836.9050 10375.5162 6919.9400 77.2941 -67539.9067 -560.6780 0.0000 0.0000 21863.0012 -27027.9283 308.9571 -48890.9295 -26875.4023 311.2059 199.9114 236.4674 312563.8921 1.5369 1.5358 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 -411.696 27.7242 168.92 27.7242 -175.353 223.817 168.92 223.817 175.551 GPRESSURE: 36500 -311.011 62.9837 81.4284 -56.4772 -97.4854 257.923 89.1562 196.624 140.469 PRESSAVG: 36500 4.98348 -3.36171 13.7883 -3.36171 -1.2903 28.5549 13.7883 28.5549 -0.87514 GPRESSAVG: 36500 3.47743 -3.51228 14.3947 -2.28502 -1.60487 28.3706 12.4806 29.1921 -0.498945 TIMING: 36500 CPU: 322.472, 0.00899167/step Wall: 322.472, 0.00899167/step, 0.158603 hours remaining, 3886.410156 MB of memory in use. ENERGY: 36500 1841.4058 10367.0473 6829.5723 81.0633 -67839.9914 -408.2592 0.0000 0.0000 21979.8027 -27149.3592 310.6077 -49129.1619 -26989.8773 311.4460 -137.1658 -89.3424 312917.1782 0.9393 0.4579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 327.799 LDB: ============== END OF LOAD BALANCING =============== 327.799 LDB: =============== DONE WITH MIGRATION ================ 327.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 328.148 LDB: Largest compute 149 load 0.040318 is 13.4% of average load 0.300850 LDB: Average compute 0.010246 is 3.4% of average load 0.300850 LDB: TIME 328.151 LOAD: AVG 0.30085 MAX 0.330741 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.41 MB LDB: TIME 328.153 LOAD: AVG 0.30085 MAX 0.330741 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3886.41 MB LDB: TIME 328.159 LOAD: AVG 0.30085 MAX 0.317315 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3886.41 MB LDB: ============== END OF LOAD BALANCING =============== 328.161 LDB: =============== DONE WITH MIGRATION ================ 328.164 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 -5.65306 -122.699 -253.835 -122.699 -331.74 146.114 -253.835 146.114 -29.3159 GPRESSURE: 37000 -77.4554 -87.0307 -335.861 -30.4949 -215.324 212.499 -392.807 300.859 -28.7339 PRESSAVG: 37000 23.369 -21.9027 -32.5579 -21.9027 6.0149 -6.29691 -32.5579 -6.29691 16.4475 GPRESSAVG: 37000 23.3207 -21.5946 -33.2227 -20.879 5.18987 -9.324 -33.8573 -5.50689 17.065 TIMING: 37000 CPU: 326.895, 0.00884562/step Wall: 326.895, 0.00884562/step, 0.154798 hours remaining, 3886.410156 MB of memory in use. ENERGY: 37000 1895.9497 10360.7277 6813.1125 76.9856 -67773.2552 -487.4301 0.0000 0.0000 21784.0360 -27329.8738 307.8412 -49113.9098 -27190.2536 310.6402 -122.2363 -107.1712 311054.7141 15.2771 15.1919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 -196.358 133.296 -208.903 133.296 79.9761 -135.673 -208.903 -135.673 123.745 GPRESSURE: 37500 -183.033 169.233 -175.364 254.44 64.4513 -179.588 -394.753 -24.0774 263.813 PRESSAVG: 37500 -15.8556 18.4213 -22.3856 18.4213 14.0214 8.87383 -22.3856 8.87383 8.55588 GPRESSAVG: 37500 -14.3543 17.1967 -23.23 17.0628 14.0074 7.81771 -19.9072 8.16215 7.8324 TIMING: 37500 CPU: 331.239, 0.00868792/step Wall: 331.239, 0.00868792/step, 0.150832 hours remaining, 3886.410156 MB of memory in use. ENERGY: 37500 1844.1769 10359.1331 6811.3898 84.9605 -67879.2827 -492.1802 0.0000 0.0000 21937.0559 -27334.7467 310.0036 -49271.8027 -27100.9631 309.0490 2.4544 48.4105 311364.9905 2.2406 2.4952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38000 TO 310 KELVIN. PRESSURE: 38000 -317.822 -241.944 8.39588 -241.944 238.308 429.046 8.39588 429.046 380.959 GPRESSURE: 38000 -57.7078 -292.189 0.45898 -45.566 162.075 427.031 -128.939 326.874 346.84 PRESSAVG: 38000 -19.3425 -41.0147 42.708 -41.0147 15.4165 59.4941 42.708 59.4941 -15.18 GPRESSAVG: 38000 -18.3505 -38.2433 41.2488 -40.1184 17.265 59.311 42.0094 57.5175 -15.1122 TIMING: 38000 CPU: 335.627, 0.00877704/step Wall: 335.627, 0.00877704/step, 0.15116 hours remaining, 3886.410156 MB of memory in use. ENERGY: 38000 1863.8557 10289.9613 6829.9803 82.0965 -67738.7098 -568.9361 0.0000 0.0000 21949.9157 -27291.8364 310.1853 -49241.7521 -26958.9224 308.6775 100.4817 150.4025 310524.3470 -6.3687 -5.3992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 38500 TO 310 KELVIN. PRESSURE: 38500 -208.992 249.596 -220.001 249.596 -342.49 35.0807 -220.001 35.0807 77.0892 GPRESSURE: 38500 -190.926 206.598 -136.221 226.459 -231.777 44.6619 -237.176 39.4985 76.2095 PRESSAVG: 38500 8.37283 4.23183 55.7822 4.23183 -4.68023 34.6101 55.7822 34.6101 12.4976 GPRESSAVG: 38500 8.83455 3.6078 53.5224 3.57904 -4.88841 35.5015 56.7064 36.0304 14.3504 TIMING: 38500 CPU: 339.972, 0.00869024/step Wall: 339.972, 0.00869023/step, 0.148458 hours remaining, 3886.410156 MB of memory in use. ENERGY: 38500 1907.9022 10378.9007 6842.0613 90.2043 -67692.7976 -704.9287 0.0000 0.0000 22008.4114 -27170.2463 311.0120 -49178.6578 -26959.4562 310.3955 -158.1309 -115.4978 309534.7315 5.3967 6.0989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 341.796 LDB: ============== END OF LOAD BALANCING =============== 341.796 LDB: =============== DONE WITH MIGRATION ================ 341.797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 342.146 LDB: Largest compute 2960 load 0.040894 is 13.6% of average load 0.301674 LDB: Average compute 0.010296 is 3.4% of average load 0.301674 LDB: TIME 342.148 LOAD: AVG 0.301674 MAX 0.325618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3886.41 MB LDB: TIME 342.151 LOAD: AVG 0.301674 MAX 0.325618 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3886.41 MB LDB: TIME 342.155 LOAD: AVG 0.301674 MAX 0.318247 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3886.41 MB LDB: ============== END OF LOAD BALANCING =============== 342.158 LDB: =============== DONE WITH MIGRATION ================ 342.16 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 -332.323 -24.2489 167.409 -24.2489 368.616 280.192 167.409 280.192 475.33 GPRESSURE: 39000 -183.104 -79.6622 351.147 24.8078 311.87 236.674 94.1038 302.731 495.739 PRESSAVG: 39000 12.9268 -7.89174 21.6441 -7.89174 -0.843788 14.8984 21.6441 14.8984 5.68156 GPRESSAVG: 39000 10.0814 -10.2185 22.8644 -4.94834 1.12665 14.4076 23.4888 16.2713 6.62871 TIMING: 39000 CPU: 344.345, 0.00874498/step Wall: 344.345, 0.00874498/step, 0.148179 hours remaining, 3892.410156 MB of memory in use. ENERGY: 39000 1913.0632 10222.9398 6840.7574 84.9619 -67906.0991 -544.1732 0.0000 0.0000 21926.0389 -27462.5110 309.8479 -49388.5499 -27232.5757 309.5188 170.5410 208.1684 310834.5948 5.9215 5.9456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39500 WRITING COORDINATES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 39500 TO 310 KELVIN. PRESSURE: 39500 -494.879 116.304 -269.627 116.304 -18.6505 -244.353 -269.627 -244.353 -378.558 GPRESSURE: 39500 -587.413 241.885 -382.762 143.52 131.263 -210.361 -152.31 -199.38 -404.136 PRESSAVG: 39500 18.0969 43.7592 65.3321 43.7592 4.78825 54.5775 65.3321 54.5775 -6.98646 GPRESSAVG: 39500 15.6587 47.2124 65.5051 41.1475 4.61808 55.2331 64.721 55.4678 -6.63243 TIMING: 39500 CPU: 348.718, 0.00874558/step Wall: 348.718, 0.00874558/step, 0.146974 hours remaining, 3892.410156 MB of memory in use. ENERGY: 39500 1862.8416 10226.9725 6810.9132 85.8085 -67832.2501 -679.9635 0.0000 0.0000 21997.3439 -27528.3340 310.8556 -49525.6778 -27350.9354 309.8490 -297.3625 -286.7617 309539.3522 5.2996 4.5481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40000 TO 310 KELVIN. PRESSURE: 40000 270.168 -80.9872 139.806 -80.9872 -381.143 427.843 139.806 427.843 -280.43 GPRESSURE: 40000 207.497 -93.2084 -84.3852 31.5895 -326.943 331.802 68.8214 269.187 -197.832 PRESSAVG: 40000 -8.17721 -11.5777 54.5907 -11.5777 -7.18417 16.2912 54.5907 16.2912 4.97023 GPRESSAVG: 40000 -7.70857 -13.5925 52.1103 -11.3259 -6.81735 15.5709 54.8564 16.2261 4.20452 TIMING: 40000 CPU: 353.101, 0.00876721/step Wall: 353.101, 0.00876721/step, 0.14612 hours remaining, 3898.410156 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 1920.5518 10378.8783 6821.3023 92.6177 -67973.6703 -717.2773 0.0000 0.0000 22041.1486 -27436.4489 311.4746 -49477.5975 -27291.1937 310.0571 -130.4685 -105.7593 309711.9498 -3.4637 -3.4405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 355.795 LDB: ============== END OF LOAD BALANCING =============== 355.795 LDB: =============== DONE WITH MIGRATION ================ 355.796 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 356.151 LDB: Largest compute 99 load 0.039433 is 12.9% of average load 0.304826 LDB: Average compute 0.010256 is 3.4% of average load 0.304826 LDB: TIME 356.153 LOAD: AVG 0.304826 MAX 0.335421 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3898.41 MB LDB: TIME 356.156 LOAD: AVG 0.304826 MAX 0.335421 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3898.41 MB LDB: TIME 356.16 LOAD: AVG 0.304826 MAX 0.321475 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3898.41 MB LDB: ============== END OF LOAD BALANCING =============== 356.162 LDB: =============== DONE WITH MIGRATION ================ 356.164 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 1036.62 -99.4527 389.546 -99.4527 124.014 335.215 389.546 335.215 484.846 GPRESSURE: 40500 945.54 -44.3129 385.508 -216.65 145.489 239.579 375.671 249.953 587 PRESSAVG: 40500 -5.90284 -18.58 54.853 -18.58 0.747315 -18.8652 54.853 -18.8652 5.37263 GPRESSAVG: 40500 -4.09971 -17.8783 54.3656 -22.1782 -1.15479 -19.5575 56.6775 -18.3008 4.56855 TIMING: 40500 CPU: 357.503, 0.00880378/step Wall: 357.503, 0.00880378/step, 0.145507 hours remaining, 3898.410156 MB of memory in use. ENERGY: 40500 1849.9068 10435.7577 6831.0171 80.7613 -67940.1259 -480.7850 0.0000 0.0000 22135.4446 -27088.0234 312.8071 -49223.4680 -26794.5410 311.0452 548.4930 559.3430 310257.8485 0.0724 -0.2287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41000 TO 310 KELVIN. PRESSURE: 41000 463.563 -86.4028 49.616 -86.4028 799.898 -483.543 49.616 -483.543 295.122 GPRESSURE: 41000 698.104 -121.349 -34.7566 -281.202 540.027 -521.885 86.6016 -370.774 298.697 PRESSAVG: 41000 -10.0259 -27.7068 -22.4008 -27.7068 11.5089 9.01852 -22.4008 9.01852 4.53555 GPRESSAVG: 41000 -7.79881 -29.7047 -22.5608 -27.1322 11.7389 8.98997 -21.9594 9.72131 5.05806 TIMING: 41000 CPU: 362.028, 0.00904984/step Wall: 362.028, 0.00904984/step, 0.148317 hours remaining, 3898.410156 MB of memory in use. ENERGY: 41000 1834.0145 10625.2021 6880.8936 79.4010 -67869.5846 -646.8032 0.0000 0.0000 21908.1666 -27188.7100 309.5954 -49096.8766 -27152.1170 311.8572 519.5277 512.2762 310556.0650 2.0062 2.9994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 41500 TO 310 KELVIN. PRESSURE: 41500 265.686 84.595 99.163 84.595 -108.163 101.845 99.163 101.845 -174.41 GPRESSURE: 41500 323.267 0.593821 16.5631 23.3791 -110.129 63.3357 233.639 0.225989 -186.736 PRESSAVG: 41500 13.1482 8.30462 44.9391 8.30462 -4.58815 -53.923 44.9391 -53.923 -5.2354 GPRESSAVG: 41500 13.0718 6.61309 43.1978 8.9226 -4.3587 -52.3618 42.2584 -54.4028 -3.48361 TIMING: 41500 CPU: 366.415, 0.00877468/step Wall: 366.415, 0.00877468/step, 0.142589 hours remaining, 3898.410156 MB of memory in use. ENERGY: 41500 1878.5138 10397.4753 6902.6769 79.7031 -67726.5335 -708.1625 0.0000 0.0000 21891.8113 -27284.5155 309.3642 -49176.3268 -27095.9359 311.7451 -5.6291 8.8008 310520.2572 1.1082 1.7432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 369.973 LDB: ============== END OF LOAD BALANCING =============== 369.973 LDB: =============== DONE WITH MIGRATION ================ 369.974 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 370.32 LDB: Largest compute 106 load 0.039462 is 13.0% of average load 0.302989 LDB: Average compute 0.010295 is 3.4% of average load 0.302989 LDB: TIME 370.324 LOAD: AVG 0.302989 MAX 0.330706 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3898.41 MB LDB: TIME 370.326 LOAD: AVG 0.302989 MAX 0.330706 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3898.41 MB LDB: TIME 370.328 LOAD: AVG 0.302989 MAX 0.31926 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3898.41 MB LDB: ============== END OF LOAD BALANCING =============== 370.331 LDB: =============== DONE WITH MIGRATION ================ 370.333 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42000 TO 310 KELVIN. PRESSURE: 42000 -691.377 109.209 90.0222 109.209 -227.041 -396.138 90.0222 -396.138 -528.341 GPRESSURE: 42000 -663.484 272.926 110.088 -18.2076 -129.156 -366.053 124.428 -335.083 -564.574 PRESSAVG: 42000 1.04696 26.5056 35.1766 26.5056 -5.21285 -43.0727 35.1766 -43.0727 12.619 GPRESSAVG: 42000 1.97608 25.8132 35.0473 25.9166 -6.40732 -42.6059 32.7929 -43.4205 14.4004 TIMING: 42000 CPU: 370.787, 0.00874274/step Wall: 370.787, 0.00874274/step, 0.140855 hours remaining, 3898.410156 MB of memory in use. ENERGY: 42000 1950.9191 10232.5891 6870.7992 79.8079 -67917.6912 -563.6243 0.0000 0.0000 21837.3901 -27509.8100 308.5952 -49347.2001 -27324.8077 310.3196 -482.2532 -452.4045 311927.9038 2.8177 3.3230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 42500 TO 310 KELVIN. PRESSURE: 42500 192.426 -30.5328 196.12 -30.5328 164.655 -222.409 196.12 -222.409 819.921 GPRESSURE: 42500 271.558 -139.985 327.162 61.0414 90.93 -186.413 135.032 -303.426 834.676 PRESSAVG: 42500 1.06318 31.0341 -16.0994 31.0341 3.49999 -82.858 -16.0994 -82.858 2.62477 GPRESSAVG: 42500 0.34244 28.2692 -13.9355 32.7343 3.81531 -83.5071 -15.6885 -83.7516 4.67845 TIMING: 42500 CPU: 375.364, 0.00915355/step Wall: 375.364, 0.00915355/step, 0.146203 hours remaining, 3898.410156 MB of memory in use. ENERGY: 42500 1848.9496 10302.9860 6884.2564 63.4098 -68042.9008 -566.7555 0.0000 0.0000 21925.3541 -27584.7002 309.8383 -49510.0544 -27555.7823 310.5720 392.3337 399.0545 310018.6106 2.3960 2.9454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43000 TO 310 KELVIN. PRESSURE: 43000 -221.103 -144.533 206.901 -144.533 -275.601 26.593 206.901 26.593 816.949 GPRESSURE: 43000 -78.5126 -305.064 184.019 -67.3849 -289.269 28.491 55.8622 -58.502 663.69 PRESSAVG: 43000 -7.93959 9.37599 22.5799 9.37599 -7.40923 -38.5071 22.5799 -38.5071 -24.5223 GPRESSAVG: 43000 -6.03198 9.9409 23.722 5.9445 -7.67936 -36.3242 22.3266 -38.5548 -24.8681 TIMING: 43000 CPU: 379.745, 0.00876214/step Wall: 379.745, 0.00876214/step, 0.138734 hours remaining, 3898.410156 MB of memory in use. ENERGY: 43000 1867.0903 10388.5722 6845.2683 72.5227 -67963.8029 -535.5336 0.0000 0.0000 21944.6932 -27381.1899 310.1115 -49325.8831 -27197.8306 309.5830 106.7479 98.6361 309987.4837 -13.2904 -12.8598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 384.225 LDB: ============== END OF LOAD BALANCING =============== 384.226 LDB: =============== DONE WITH MIGRATION ================ 384.227 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 384.582 LDB: Largest compute 754 load 0.042263 is 13.9% of average load 0.303422 LDB: Average compute 0.010243 is 3.4% of average load 0.303422 LDB: TIME 384.585 LOAD: AVG 0.303422 MAX 0.336132 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3898.41 MB LDB: TIME 384.587 LOAD: AVG 0.303422 MAX 0.336132 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3898.41 MB LDB: TIME 384.593 LOAD: AVG 0.303422 MAX 0.320079 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3898.41 MB LDB: ============== END OF LOAD BALANCING =============== 384.596 LDB: =============== DONE WITH MIGRATION ================ 384.599 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 227.922 368.672 188.74 368.672 507.369 315.408 188.74 315.408 633.349 GPRESSURE: 43500 197.511 247.187 97.9065 361.425 549.145 452.308 173.285 444.065 571.327 PRESSAVG: 43500 -13.3585 47.1679 24.3904 47.1679 10.2502 27.8331 24.3904 27.8331 -14.8686 GPRESSAVG: 43500 -13.2871 49.1419 25.276 47.6214 11.4786 27.9147 23.9413 27.4558 -13.6019 TIMING: 43500 CPU: 384.191, 0.00889368/step Wall: 384.191, 0.00889368/step, 0.139581 hours remaining, 3898.410156 MB of memory in use. ENERGY: 43500 1859.7406 10339.0849 6807.6922 76.4996 -67754.8955 -594.6607 0.0000 0.0000 22012.7225 -27253.8163 311.0729 -49266.5389 -27042.7611 310.5230 456.2131 439.3276 310859.4752 -5.9923 -5.1368 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 -283.649 -223.281 20.1347 -223.281 200.285 -101.175 20.1347 -101.175 -49.5684 GPRESSURE: 44000 -86.1612 -239.56 94.1818 -105.903 140.164 -23.4866 33.134 -103.533 -86.2209 PRESSAVG: 44000 -7.87845 -15.8327 56.6626 -15.8327 0.313157 33.4558 56.6626 33.4558 3.31179 GPRESSAVG: 44000 -7.89693 -15.2091 55.0294 -15.3043 1.45517 34.0988 56.252 35.2672 3.01526 TIMING: 44000 CPU: 388.581, 0.00877815/step Wall: 388.581, 0.00877815/step, 0.136549 hours remaining, 3898.410156 MB of memory in use. ENERGY: 44000 1922.1823 10324.8438 6837.8909 88.4123 -67713.4163 -642.7619 0.0000 0.0000 21970.1721 -27212.6767 310.4716 -49182.8488 -27049.4591 311.5608 -44.3109 -10.7394 311613.6267 -1.4178 -1.1422 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 255.255 143.819 253.718 143.819 330.282 250.384 253.718 250.384 512.972 GPRESSURE: 44500 244.74 58.6814 308.995 257.422 335.128 233.968 223.778 155.14 558.377 PRESSAVG: 44500 -1.68844 62.1534 53.6986 62.1534 0.398298 38.0203 53.6986 38.0203 8.28818 GPRESSAVG: 44500 -0.358135 61.8889 53.0617 62.2968 1.30304 37.2656 55.88 38.8686 9.36722 TIMING: 44500 CPU: 392.948, 0.00873431/step Wall: 392.948, 0.00873431/step, 0.134654 hours remaining, 3898.410156 MB of memory in use. ENERGY: 44500 1896.4724 10466.4661 6818.0023 88.2472 -67949.8655 -488.7596 0.0000 0.0000 22054.5660 -27114.8709 311.6642 -49169.4370 -26827.4880 310.5139 366.1696 379.4150 310678.3265 2.3327 3.4374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 398.23 LDB: ============== END OF LOAD BALANCING =============== 398.23 LDB: =============== DONE WITH MIGRATION ================ 398.231 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 398.573 LDB: Largest compute 754 load 0.039053 is 13.0% of average load 0.299752 LDB: Average compute 0.010253 is 3.4% of average load 0.299752 LDB: TIME 398.576 LOAD: AVG 0.299752 MAX 0.329337 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3898.41 MB LDB: TIME 398.578 LOAD: AVG 0.299752 MAX 0.329337 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3898.41 MB LDB: TIME 398.583 LOAD: AVG 0.299752 MAX 0.316148 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3898.41 MB LDB: ============== END OF LOAD BALANCING =============== 398.585 LDB: =============== DONE WITH MIGRATION ================ 398.588 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 115.347 -272.836 336.352 -272.836 191.371 103.049 336.352 103.049 258.721 GPRESSURE: 45000 299.744 -310.487 288.915 -189.122 194.851 136.447 236.256 150.903 174.28 PRESSAVG: 45000 13.2332 -20.2171 19.2251 -20.2171 11.8407 -4.26449 19.2251 -4.26449 -9.1036 GPRESSAVG: 45000 10.4145 -22.8594 18.909 -20.5209 13.4662 -5.25783 18.385 -3.89784 -9.27578 TIMING: 45000 CPU: 397.309, 0.00872351/step Wall: 397.309, 0.00872351/step, 0.133276 hours remaining, 3898.410156 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 1882.7134 10277.0931 6800.6076 82.5325 -67815.9199 -469.9131 0.0000 0.0000 21902.9115 -27339.9749 309.5211 -49242.8864 -27080.7280 310.3272 188.4795 222.9587 311922.1391 5.3234 4.8683 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 526.706 -221.639 387.973 -221.639 297.215 -133.439 387.973 -133.439 -77.0821 GPRESSURE: 45500 585.287 -153.124 535.276 -169.735 235.783 -149.692 310.634 -56.0573 -131.514 PRESSAVG: 45500 9.5369 -13.8806 -8.50797 -13.8806 -8.55066 -14.1904 -8.50797 -14.1904 14.5213 GPRESSAVG: 45500 8.72113 -14.7435 -6.22337 -13.9552 -9.72997 -14.8011 -7.22611 -15.9947 14.2558 TIMING: 45500 CPU: 401.641, 0.00866261/step Wall: 401.641, 0.00866261/step, 0.131142 hours remaining, 3904.410156 MB of memory in use. ENERGY: 45500 1870.7100 10429.4037 6878.1138 87.2281 -67807.2454 -671.3066 0.0000 0.0000 21818.4628 -27394.6336 308.3277 -49213.0964 -27246.8543 309.0464 248.9462 229.8520 310310.4111 5.1692 4.4157 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 -3.972 -361.859 614.556 -361.859 -504.774 -111.249 614.556 -111.249 -521.806 GPRESSURE: 46000 -67.1564 -449.093 456.695 -579.329 -344.713 -292.976 518.601 -179.82 -495.523 PRESSAVG: 46000 -4.32956 11.3571 16.0082 11.3571 -5.18617 1.43384 16.0082 1.43384 18.9646 GPRESSAVG: 46000 -6.19437 10.764 16.8172 12.1411 -4.15984 0.129747 13.5621 3.18255 19.5761 TIMING: 46000 CPU: 406.009, 0.00873612/step Wall: 406.009, 0.00873612/step, 0.131042 hours remaining, 3904.410156 MB of memory in use. ENERGY: 46000 1886.7748 10377.0626 6841.4537 81.1132 -67783.3991 -802.3292 0.0000 0.0000 22013.7546 -27385.5695 311.0875 -49399.3241 -27210.2873 308.8471 -343.5174 -302.4642 309431.2826 3.1496 3.0740 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 157.392 -140.823 31.5715 -140.823 58.0121 -338.289 31.5715 -338.289 500.617 GPRESSURE: 46500 43.1251 -170.893 3.23418 -67.8507 340.872 -257.811 88.0543 -413.85 434.206 PRESSAVG: 46500 -27.1447 -39.2132 -70.01 -39.2132 1.4475 10.6803 -70.01 10.6803 15.6651 GPRESSAVG: 46500 -27.2234 -41.1994 -68.0987 -39.8707 3.30105 10.5457 -69.0566 12.4814 17.0857 TIMING: 46500 CPU: 410.436, 0.00885515/step Wall: 410.436, 0.00885515/step, 0.131597 hours remaining, 3904.410156 MB of memory in use. ENERGY: 46500 1898.3580 10297.9627 6806.4824 78.3574 -67405.7630 -909.6770 0.0000 0.0000 22016.1924 -27218.0871 311.1219 -49234.2795 -27041.6508 309.7406 238.6735 272.7345 309601.8527 -3.3440 -2.2789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 412.253 LDB: ============== END OF LOAD BALANCING =============== 412.254 LDB: =============== DONE WITH MIGRATION ================ 412.255 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 412.604 LDB: Largest compute 111 load 0.038733 is 12.7% of average load 0.303877 LDB: Average compute 0.010287 is 3.4% of average load 0.303877 LDB: TIME 412.607 LOAD: AVG 0.303877 MAX 0.335775 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3904.41 MB LDB: TIME 412.609 LOAD: AVG 0.303877 MAX 0.335775 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3904.41 MB LDB: TIME 412.613 LOAD: AVG 0.303877 MAX 0.320513 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3904.41 MB LDB: ============== END OF LOAD BALANCING =============== 412.616 LDB: =============== DONE WITH MIGRATION ================ 412.618 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47000 TO 310 KELVIN. PRESSURE: 47000 32.5485 -253.215 -64.0558 -253.215 118.372 10.1411 -64.0558 10.1411 568.824 GPRESSURE: 47000 162.743 -446.671 -99.8106 -203.866 73.0101 -11.2294 -20.1264 82.6464 519.852 PRESSAVG: 47000 -11.7429 -86.5555 26.1535 -86.5555 12.1935 -26.975 26.1535 -26.975 -1.66783 GPRESSAVG: 47000 -11.7096 -89.1423 24.7415 -88.3853 10.4021 -27.5942 26.3443 -27.4189 -0.297681 TIMING: 47000 CPU: 414.877, 0.00888089/step Wall: 414.877, 0.00888089/step, 0.130746 hours remaining, 3904.410156 MB of memory in use. ENERGY: 47000 1895.6536 10463.9979 6791.6938 86.0041 -68087.2955 -533.3661 0.0000 0.0000 21847.5332 -27535.7790 308.7385 -49383.3122 -27390.0378 310.0280 239.9146 251.8685 309262.9060 -0.4057 -0.5351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 47500 TO 310 KELVIN. PRESSURE: 47500 -110.326 423.136 209.445 423.136 623.534 -81.3348 209.445 -81.3348 10.271 GPRESSURE: 47500 -39.6278 215.122 148.834 177.312 678.906 -28.2028 214.495 -42.6377 -94.7552 PRESSAVG: 47500 -2.52173 -61.4824 29.9289 -61.4824 -0.0699816 -13.1518 29.9289 -13.1518 9.99575 GPRESSAVG: 47500 -2.53411 -59.9168 30.6074 -62.4388 2.67612 -13.0724 31.3272 -14.7427 9.26265 TIMING: 47500 CPU: 419.235, 0.00871698/step Wall: 419.235, 0.00871698/step, 0.127123 hours remaining, 3904.410156 MB of memory in use. ENERGY: 47500 1870.5299 10386.6186 6854.3158 92.8519 -68148.6489 -518.6324 0.0000 0.0000 22028.3775 -27434.5876 311.2941 -49462.9651 -27331.6119 309.5852 174.4930 181.5076 309391.4458 2.4680 3.1349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 48000 TO 310 KELVIN. PRESSURE: 48000 324.465 -77.2686 -365.624 -77.2686 30.5754 79.7468 -365.624 79.7468 -260.483 GPRESSURE: 48000 189.949 -41.4097 -496.396 -226.576 9.13367 110.419 -215.608 -25.9118 -101.273 PRESSAVG: 48000 0.370067 -53.516 -12.8235 -53.516 4.38574 2.50576 -12.8235 2.50576 -13.1153 GPRESSAVG: 48000 1.7844 -52.8354 -13.3649 -53.7294 4.33189 1.25528 -13.8339 1.34309 -14.2403 TIMING: 48000 CPU: 423.689, 0.00890665/step Wall: 423.689, 0.00890665/step, 0.128652 hours remaining, 3904.410156 MB of memory in use. ENERGY: 48000 1865.7509 10278.9512 6850.1734 72.4068 -67793.4193 -521.1626 0.0000 0.0000 21757.6310 -27489.6685 307.4681 -49247.2995 -27419.4241 310.8055 31.5190 32.6032 309846.4570 -2.7865 -2.7080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 426.369 LDB: ============== END OF LOAD BALANCING =============== 426.369 LDB: =============== DONE WITH MIGRATION ================ 426.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 426.723 LDB: Largest compute 131 load 0.039730 is 13.1% of average load 0.302968 LDB: Average compute 0.010282 is 3.4% of average load 0.302968 LDB: TIME 426.725 LOAD: AVG 0.302968 MAX 0.327188 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3904.41 MB LDB: TIME 426.728 LOAD: AVG 0.302968 MAX 0.327188 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3904.41 MB LDB: TIME 426.732 LOAD: AVG 0.302968 MAX 0.319634 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3904.41 MB LDB: ============== END OF LOAD BALANCING =============== 426.735 LDB: =============== DONE WITH MIGRATION ================ 426.737 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 551.311 549.495 -192.773 549.495 473.462 16.3359 -192.773 16.3359 89.7871 GPRESSURE: 48500 572.143 453.958 -211.414 363.824 471.664 167.249 -30.431 7.99942 131.13 PRESSAVG: 48500 -4.23773 -46.2536 -20.2249 -46.2536 6.03541 -42.6604 -20.2249 -42.6604 0.143952 GPRESSAVG: 48500 -3.26094 -43.7632 -20.4827 -47.9918 4.35922 -42.2995 -19.7637 -41.4309 -0.98281 TIMING: 48500 CPU: 428.044, 0.00871121/step Wall: 428.044, 0.00871121/step, 0.124619 hours remaining, 3904.410156 MB of memory in use. ENERGY: 48500 1897.0371 10470.7227 6875.4876 91.1672 -67733.0108 -679.3610 0.0000 0.0000 22156.2441 -26921.7130 313.1011 -49077.9571 -26648.4800 309.8701 371.5201 391.6457 309935.3694 0.6472 0.0385 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 -476.248 149.809 143.61 149.809 43.546 -253.73 143.61 -253.73 308.453 GPRESSURE: 49000 -548.036 -115.059 196.639 296.589 115.847 -277.848 11.7579 -325.141 308.459 PRESSAVG: 49000 -28.5918 7.62865 -8.78355 7.62865 -5.36127 13.6284 -8.78355 13.6284 7.50273 GPRESSAVG: 49000 -28.4321 8.14277 -10.2638 8.06434 -6.0994 12.8348 -10.6462 12.5111 6.9822 TIMING: 49000 CPU: 432.435, 0.00878056/step Wall: 432.435, 0.00878056/step, 0.124391 hours remaining, 3904.410156 MB of memory in use. ENERGY: 49000 1873.7974 10336.5008 6829.0960 78.6400 -67664.5476 -618.1437 0.0000 0.0000 22006.3976 -27158.2593 310.9835 -49164.6569 -26991.1057 311.1506 -41.4161 -41.2435 311320.4598 -8.8168 -9.1831 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 -979.684 -3.25626 -133.367 -3.25626 -890.94 254.261 -133.367 254.261 -511.457 GPRESSURE: 49500 -1029.37 84.0673 -145.518 -20.0962 -649.239 387.402 -276.056 127.851 -632.128 PRESSAVG: 49500 18.7648 -45.155 -57.0677 -45.155 10.0527 26.0367 -57.0677 26.0367 -6.74043 GPRESSAVG: 49500 20.1049 -45.1874 -57.8929 -45.903 11.1163 29.6947 -56.4087 25.7466 -6.66294 TIMING: 49500 CPU: 436.905, 0.00894026/step Wall: 436.905, 0.00894026/step, 0.125412 hours remaining, 3904.410156 MB of memory in use. ENERGY: 49500 1944.7971 10386.1712 6818.5140 94.8012 -67530.6631 -811.0526 0.0000 0.0000 21721.5838 -27375.8483 306.9587 -49097.4321 -27317.9063 311.1813 -794.0268 -770.2456 309987.9287 7.3590 8.1861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 440.479 LDB: ============== END OF LOAD BALANCING =============== 440.479 LDB: =============== DONE WITH MIGRATION ================ 440.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 440.829 LDB: Largest compute 131 load 0.040862 is 13.5% of average load 0.302500 LDB: Average compute 0.010278 is 3.4% of average load 0.302500 LDB: TIME 440.832 LOAD: AVG 0.3025 MAX 0.330756 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3904.41 MB LDB: TIME 440.835 LOAD: AVG 0.3025 MAX 0.330756 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3904.41 MB LDB: TIME 440.839 LOAD: AVG 0.3025 MAX 0.319127 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3904.41 MB LDB: ============== END OF LOAD BALANCING =============== 440.842 LDB: =============== DONE WITH MIGRATION ================ 440.844 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 -295.086 -104.291 -59.344 -104.291 -134.763 -160.721 -59.344 -160.721 -424.158 GPRESSURE: 50000 -336.551 -232.574 90.88 -172.137 -34.1581 -133.081 -178.488 -173.2 -476.999 PRESSAVG: 50000 -8.73371 -4.9071 -44.5043 -4.9071 17.6457 45.1736 -44.5043 45.1736 -0.585134 GPRESSAVG: 50000 -7.16706 -6.77345 -46.6094 -4.26304 16.72 45.5957 -42.7785 45.439 -0.547871 TIMING: 50000 CPU: 441.313, 0.00881738/step Wall: 441.313, 0.00881738/step, 0.122464 hours remaining, 3904.410156 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 1831.4719 10446.9969 6855.6564 92.6192 -67679.8834 -797.0831 0.0000 0.0000 21791.6208 -27458.6013 307.9484 -49250.2221 -27344.6354 310.3851 -284.6693 -282.5692 310543.2294 2.7756 3.0017 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 -133.892 -38.4776 -152.303 -38.4776 275.371 259.85 -152.303 259.85 -747.655 GPRESSURE: 50500 -136.641 16.5513 -132.252 13.2675 396.516 355.373 -81.9821 158.335 -834.862 PRESSAVG: 50500 13.5679 10.2991 12.397 10.2991 -2.77294 29.9299 12.397 29.9299 -2.28041 GPRESSAVG: 50500 12.2082 9.96494 13.3984 6.96314 -2.83804 27.6033 10.9585 29.7869 -1.82474 TIMING: 50500 CPU: 445.723, 0.00882007/step Wall: 445.723, 0.00882007/step, 0.121276 hours remaining, 3910.410156 MB of memory in use. ENERGY: 50500 1890.5838 10372.8303 6837.8625 84.2664 -67526.9424 -823.8570 0.0000 0.0000 21813.4037 -27351.8529 308.2562 -49165.2566 -27157.9232 310.1372 -202.0585 -191.6621 310821.8290 2.8382 2.5151 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 -47.6566 185.871 71.6853 185.871 394.318 -381.01 71.6853 -381.01 -139.512 GPRESSURE: 51000 87.2441 173.38 127.045 99.9458 336.309 -302.804 36.9096 -254.548 -253.267 PRESSAVG: 51000 -5.45936 37.3409 -18.8667 37.3409 8.31316 18.2013 -18.8667 18.2013 14.9549 GPRESSAVG: 51000 -4.73606 36.988 -17.8253 36.8235 8.22025 17.4055 -18.3757 19.0164 14.4108 TIMING: 51000 CPU: 450.124, 0.00880062/step Wall: 450.124, 0.00880062/step, 0.119786 hours remaining, 3910.410156 MB of memory in use. ENERGY: 51000 1910.7298 10347.1462 6791.2138 96.1020 -67884.4382 -426.4015 0.0000 0.0000 21938.5902 -27227.0577 310.0253 -49165.6480 -27154.5633 310.3669 69.0499 56.7622 312261.5229 5.9362 5.9650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 454.602 LDB: ============== END OF LOAD BALANCING =============== 454.603 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 454.605 LDB: ============= START OF LOAD BALANCING ============== 454.956 LDB: Largest compute 131 load 0.041882 is 13.9% of average load 0.301689 LDB: Average compute 0.010229 is 3.4% of average load 0.301689 LDB: TIME 454.959 LOAD: AVG 0.301689 MAX 0.334555 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.41 MB LDB: TIME 454.961 LOAD: AVG 0.301689 MAX 0.334555 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3910.41 MB LDB: TIME 454.964 LOAD: AVG 0.301689 MAX 0.3182 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3910.41 MB LDB: ============== END OF LOAD BALANCING =============== 454.967 LDB: =============== DONE WITH MIGRATION ================ 454.969 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 545.304 29.675 -150.587 29.675 305.302 20.6499 -150.587 20.6499 88.9358 GPRESSURE: 51500 584.669 -46.2742 -198.279 -25.5831 321.92 10.0856 -194.654 300.599 48.1417 PRESSAVG: 51500 14.5057 52.7268 13.7872 52.7268 11.9226 35.736 13.7872 35.736 -6.16794 GPRESSAVG: 51500 15.7897 53.1119 14.6352 51.2458 13.7811 34.9612 14.2069 35.7664 -7.81081 TIMING: 51500 CPU: 454.621, 0.00899381/step Wall: 454.621, 0.00899381/step, 0.121167 hours remaining, 3910.410156 MB of memory in use. ENERGY: 51500 1825.7380 10304.0025 6883.8569 75.8109 -67909.0976 -492.8121 0.0000 0.0000 21888.7379 -27423.7635 309.3208 -49312.5014 -27379.5748 310.2775 313.1805 318.2437 311637.7265 6.7535 7.2533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 234.433 433.382 -85.4645 433.382 70.437 -152.646 -85.4645 -152.646 276.984 GPRESSURE: 52000 339.628 288.972 50.5138 257.649 12.8724 8.6159 -46.3933 -107.458 273.063 PRESSAVG: 52000 3.15575 -45.3988 -19.0212 -45.3988 -8.31633 22.9685 -19.0212 22.9685 3.98446 GPRESSAVG: 52000 3.66354 -46.2274 -18.95 -46.5406 -7.06429 22.7903 -19.6256 22.8554 4.48098 TIMING: 52000 CPU: 459.008, 0.00877533/step Wall: 459.008, 0.00877533/step, 0.117004 hours remaining, 3910.410156 MB of memory in use. ENERGY: 52000 1856.5409 10349.1513 6882.0762 98.1080 -67968.4847 -494.1585 0.0000 0.0000 21803.3786 -27473.3882 308.1146 -49276.7668 -27375.7531 309.9020 193.9514 208.5213 310300.5810 -0.3920 0.3601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 -938.622 453.919 73.7752 453.919 -396.233 313.677 73.7752 313.677 -396.953 GPRESSURE: 52500 -909.783 403.848 177.975 375.623 -340.816 323.025 -24.2234 121.633 -398.964 PRESSAVG: 52500 9.45432 16.3002 8.44433 16.3002 4.50699 8.85297 8.44433 8.85297 -11.836 GPRESSAVG: 52500 9.10485 16.5181 7.42222 15.8969 1.66237 6.55812 7.76898 9.48076 -12.1572 TIMING: 52500 CPU: 463.425, 0.00883356/step Wall: 463.425, 0.00883356/step, 0.116554 hours remaining, 3910.410156 MB of memory in use. ENERGY: 52500 1919.1123 10295.4407 6841.9142 96.1050 -67510.0631 -878.0593 0.0000 0.0000 21909.8747 -27325.6756 309.6195 -49235.5503 -27193.2946 309.8914 -577.2691 -549.8541 310539.2882 0.7084 -0.4633 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 ============== 468.753 LDB: ============== END OF LOAD BALANCING =============== 468.753 LDB: =============== DONE WITH MIGRATION ================ 468.755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 469.109 LDB: Largest compute 3070 load 0.040283 is 13.2% of average load 0.304340 LDB: Average compute 0.010274 is 3.4% of average load 0.304340 LDB: TIME 469.112 LOAD: AVG 0.30434 MAX 0.336198 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.41 MB LDB: TIME 469.114 LOAD: AVG 0.30434 MAX 0.336198 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3910.41 MB LDB: TIME 469.119 LOAD: AVG 0.30434 MAX 0.321004 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3910.41 MB LDB: ============== END OF LOAD BALANCING =============== 469.122 LDB: =============== DONE WITH MIGRATION ================ 469.124 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 45.1147 178.495 68.5403 178.495 -531.226 54.6458 68.5403 54.6458 162.226 GPRESSURE: 53000 121.266 66.1781 -0.506879 88.6621 -366.059 25.6019 -36.2028 91.3535 -7.17044 PRESSAVG: 53000 -5.90057 63.5422 -23.1862 63.5422 2.30855 105.616 -23.1862 105.616 1.82807 GPRESSAVG: 53000 -4.85941 64.7909 -25.516 62.682 3.479 106.754 -21.6909 106.08 -0.385344 TIMING: 53000 CPU: 467.845, 0.00883988/step Wall: 467.845, 0.00883988/step, 0.11541 hours remaining, 3910.410156 MB of memory in use. ENERGY: 53000 1874.9477 10427.5085 6866.6764 79.9250 -67581.4898 -758.3189 0.0000 0.0000 21955.6475 -27135.1037 310.2663 -49090.7512 -26958.7673 310.5475 -107.9619 -83.9877 311036.3862 -0.5880 -0.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 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 53500 TO 310 KELVIN. PRESSURE: 53500 -357.707 190.408 149.754 190.408 -119.928 -104.224 149.754 -104.224 113.398 GPRESSURE: 53500 -266.973 54.9476 -12.6334 199.989 -198.722 -146.184 -56.282 46.9889 97.0974 PRESSAVG: 53500 -0.0176848 28.5377 11.7123 28.5377 -1.46331 70.115 11.7123 70.115 6.25731 GPRESSAVG: 53500 0.428985 28.7886 10.5912 26.7521 -1.04457 70.8406 11.7653 69.173 6.59139 TIMING: 53500 CPU: 472.264, 0.0088386/step Wall: 472.264, 0.0088386/step, 0.114165 hours remaining, 3910.410156 MB of memory in use. ENERGY: 53500 1873.4839 10356.9022 6833.9664 92.9828 -68041.2160 -451.3595 0.0000 0.0000 22158.3108 -27176.9294 313.1303 -49335.2402 -27031.9620 312.0825 -121.4123 -122.8659 309808.8921 1.5921 1.9919 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 -27.559 277.266 -100.561 277.266 28.2599 178.931 -100.561 178.931 0.172317 GPRESSURE: 54000 21.9301 200.951 -115.545 117.558 -168.482 146.981 -96.3384 317.284 125.554 PRESSAVG: 54000 -9.63543 96.6652 -50.8943 96.6652 20.1209 91.4043 -50.8943 91.4043 -7.53123 GPRESSAVG: 54000 -9.67401 96.4191 -50.6557 97.8135 17.6306 91.707 -48.7188 93.873 -7.40728 TIMING: 54000 CPU: 476.697, 0.00886598/step Wall: 476.697, 0.00886598/step, 0.113288 hours remaining, 3910.410156 MB of memory in use. ENERGY: 54000 1875.6583 10486.4126 6858.3320 84.6349 -67820.6819 -674.6843 0.0000 0.0000 21698.5732 -27491.7552 306.6335 -49190.3284 -27438.4078 310.9600 0.2911 -6.9992 310633.2648 0.9847 0.1831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54500 WRITING COORDINATES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54500 TO 310 KELVIN. PRESSURE: 54500 389.464 -168.29 124.69 -168.29 -192.566 194.9 124.69 194.9 48.4564 GPRESSURE: 54500 333.349 -175.62 107.779 -115.669 -170.422 243.585 -20.7779 65.5067 142.469 PRESSAVG: 54500 0.155182 40.1444 -27.8009 40.1444 -7.45126 -4.5147 -27.8009 -4.5147 -4.06138 GPRESSAVG: 54500 -0.498675 39.5654 -29.4319 40.7337 -5.89752 -4.90235 -26.7843 -5.14061 -4.9776 TIMING: 54500 CPU: 481.063, 0.00873225/step Wall: 481.063, 0.00873225/step, 0.110366 hours remaining, 3910.410156 MB of memory in use. ENERGY: 54500 1904.2810 10454.1226 6843.2920 81.5620 -67776.0367 -726.7997 0.0000 0.0000 21906.8838 -27312.6951 309.5772 -49219.5788 -27169.6342 309.4347 81.7848 101.7984 310251.5269 -3.7858 -3.7913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 482.881 LDB: ============== END OF LOAD BALANCING =============== 482.881 LDB: =============== DONE WITH MIGRATION ================ 482.883 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 483.23 LDB: Largest compute 2989 load 0.037669 is 12.5% of average load 0.301840 LDB: Average compute 0.010276 is 3.4% of average load 0.301840 LDB: TIME 483.232 LOAD: AVG 0.30184 MAX 0.329194 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.41 MB LDB: TIME 483.235 LOAD: AVG 0.30184 MAX 0.329194 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3910.41 MB LDB: TIME 483.238 LOAD: AVG 0.30184 MAX 0.318254 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3910.41 MB LDB: ============== END OF LOAD BALANCING =============== 483.241 LDB: =============== DONE WITH MIGRATION ================ 483.243 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 -288.483 222.995 233.602 222.995 -866.403 115.991 233.602 115.991 -56.0407 GPRESSURE: 55000 -278.254 335.844 236.599 327.895 -850.907 43.8642 52.3212 367.695 64.555 PRESSAVG: 55000 -15.484 20.2519 -0.062921 20.2519 -5.99242 -17.0044 -0.0629209 -17.0044 16.2032 GPRESSAVG: 55000 -12.5056 20.1546 -1.39661 20.2612 -4.7553 -17.5712 0.420811 -17.5786 18.0044 TIMING: 55000 CPU: 485.462, 0.00879785/step Wall: 485.462, 0.00879785/step, 0.109973 hours remaining, 3910.410156 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 1889.0337 10288.8922 6849.0054 84.8729 -67828.9373 -827.3646 0.0000 0.0000 22017.5818 -27526.9159 311.1416 -49544.4977 -27277.8233 308.9765 -403.6423 -354.8685 308988.4540 -1.7577 0.2478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE AT STEP 55500 WRITING COORDINATES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 55500 TO 310 KELVIN. PRESSURE: 55500 101.751 251.656 385.361 251.656 601.472 -287.159 385.361 -287.159 17.0043 GPRESSURE: 55500 158.466 32.9697 230.712 145.925 603.05 -399.692 446.8 -236.497 118.576 PRESSAVG: 55500 13.9472 27.0324 -24.4542 27.0324 5.88298 90.7849 -24.4542 90.7849 16.7704 GPRESSAVG: 55500 13.404 28.6078 -24.0515 27.3454 5.97037 89.9358 -24.3031 91.241 16.8806 TIMING: 55500 CPU: 489.849, 0.00877355/step Wall: 489.849, 0.00877355/step, 0.108451 hours remaining, 3910.410156 MB of memory in use. ENERGY: 55500 1872.3205 10440.6379 6822.6378 88.9318 -68020.2065 -573.0867 0.0000 0.0000 21908.4218 -27460.3436 309.5990 -49368.7654 -27255.9902 308.2293 240.0758 293.3641 309421.6074 12.2002 12.0850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55500 WRITING COORDINATES TO DCD FILE AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56000 TO 310 KELVIN. PRESSURE: 56000 262.448 96.6483 104.674 96.6483 440.032 174.736 104.674 174.736 412.074 GPRESSURE: 56000 294.591 42.4182 154.64 63.6361 552.989 313.018 263.67 58.0827 430.81 PRESSAVG: 56000 -4.76351 43.3822 36.2959 43.3822 -4.74365 18.5513 36.2959 18.5513 8.85671 GPRESSAVG: 56000 -3.86998 44.7935 39.1858 41.5576 -4.40212 19.5883 36.5313 18.4768 10.2766 TIMING: 56000 CPU: 494.241, 0.00878307/step Wall: 494.241, 0.00878307/step, 0.107349 hours remaining, 3910.410156 MB of memory in use. ENERGY: 56000 1824.1619 10159.0907 6887.8305 83.3147 -67753.9136 -516.0825 0.0000 0.0000 21881.2584 -27434.3399 309.2151 -49315.5983 -27276.4365 309.2968 371.5179 426.1299 309779.3401 -0.2168 0.6682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 496.941 LDB: ============== END OF LOAD BALANCING =============== 496.942 LDB: =============== DONE WITH MIGRATION ================ 496.942 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 497.289 LDB: Largest compute 454 load 0.040535 is 13.4% of average load 0.302494 LDB: Average compute 0.010289 is 3.4% of average load 0.302494 LDB: TIME 497.292 LOAD: AVG 0.302494 MAX 0.328218 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3910.41 MB LDB: TIME 497.294 LOAD: AVG 0.302494 MAX 0.328218 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3910.41 MB LDB: TIME 497.297 LOAD: AVG 0.302494 MAX 0.319064 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3910.41 MB LDB: ============== END OF LOAD BALANCING =============== 497.299 LDB: =============== DONE WITH MIGRATION ================ 497.301 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 56500 WRITING COORDINATES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 56500 TO 310 KELVIN. PRESSURE: 56500 -733.979 225.752 139.096 225.752 -284.662 156.307 139.096 156.307 89.3001 GPRESSURE: 56500 -705.491 -51.6745 209.552 144.957 -193.492 178.643 -75.9005 37.6631 39.3607 PRESSAVG: 56500 -1.24478 42.6753 -6.4623 42.6753 -4.07371 17.4686 -6.4623 17.4686 -14.1727 GPRESSAVG: 56500 0.867927 43.4483 -5.08123 42.1465 -6.00472 18.2429 -8.29233 16.7935 -12.7231 TIMING: 56500 CPU: 498.648, 0.00881412/step Wall: 498.648, 0.00881412/step, 0.106504 hours remaining, 3916.410156 MB of memory in use. ENERGY: 56500 1884.0619 10442.8828 6797.1346 76.6922 -67773.8139 -734.4381 0.0000 0.0000 21981.5163 -27325.9642 310.6319 -49307.4805 -27133.8576 309.7956 -309.7804 -286.5409 311253.1840 -6.4971 -5.9533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56500 WRITING COORDINATES TO DCD FILE AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 57000 TO 310 KELVIN. PRESSURE: 57000 -265.618 -123.642 84.1955 -123.642 415.7 429.523 84.1955 429.523 106.54 GPRESSURE: 57000 -153.187 -311.192 61.5819 -127.924 362.29 198.779 -0.275995 317.462 50.0017 PRESSAVG: 57000 2.32854 80.9658 47.4973 80.9658 9.90114 31.7482 47.4973 31.7482 -3.24971 GPRESSAVG: 57000 2.98141 81.0095 47.0362 79.5559 9.55018 32.1308 46.2581 33.233 -2.66887 TIMING: 57000 CPU: 503.134, 0.00897325/step Wall: 503.134, 0.00897325/step, 0.107181 hours remaining, 3916.410156 MB of memory in use. ENERGY: 57000 1842.5616 10259.4961 6803.2774 84.6038 -67666.6621 -843.2874 0.0000 0.0000 21659.4876 -27860.5231 306.0812 -49520.0107 -27808.3790 310.4256 85.5407 86.3680 310074.4244 2.9933 3.2876 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 -282.205 306.145 -467.404 306.145 261.66 16.8019 -467.404 16.8019 -14.8659 GPRESSURE: 57500 -187.283 332.304 -243.481 301.631 66.0156 134.301 -447.198 51.6167 48.0074 PRESSAVG: 57500 0.569799 31.7064 -16.0601 31.7064 -7.93464 -31.9197 -16.0601 -31.9197 -10.9946 GPRESSAVG: 57500 -1.65285 32.4296 -13.867 32.9034 -6.49638 -31.7051 -18.0407 -32.2831 -11.5617 TIMING: 57500 CPU: 507.542, 0.00881608/step Wall: 507.542, 0.00881608/step, 0.104079 hours remaining, 3916.410156 MB of memory in use. ENERGY: 57500 1877.2234 10458.8382 6837.2687 80.1433 -67777.2052 -717.9865 0.0000 0.0000 21965.2597 -27276.4583 310.4022 -49241.7181 -27006.0682 308.6042 -11.8039 -24.4201 310671.8238 -6.1198 -6.5703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 511.112 LDB: ============== END OF LOAD BALANCING =============== 511.113 LDB: =============== DONE WITH MIGRATION ================ 511.114 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 511.464 LDB: Largest compute 798 load 0.040139 is 13.3% of average load 0.301569 LDB: Average compute 0.010252 is 3.4% of average load 0.301569 LDB: TIME 511.468 LOAD: AVG 0.301569 MAX 0.328734 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3916.41 MB LDB: TIME 511.47 LOAD: AVG 0.301569 MAX 0.328734 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: TIME 511.473 LOAD: AVG 0.301569 MAX 0.3181 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: ============== END OF LOAD BALANCING =============== 511.476 LDB: =============== DONE WITH MIGRATION ================ 511.479 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 -999.343 -67.5228 -315.853 -67.5228 -665.289 406.812 -315.853 406.812 -485.065 GPRESSURE: 58000 -1065.45 -60.7614 -407.163 38.5264 -477.681 294.285 -16.232 347.689 -543.429 PRESSAVG: 58000 6.43315 38.9272 -70.9306 38.9272 -17.3391 -3.25144 -70.9306 -3.25144 -5.79301 GPRESSAVG: 58000 6.60353 38.8562 -70.5129 38.2768 -18.2656 -1.35319 -70.0337 -3.81611 -4.56125 TIMING: 58000 CPU: 511.925, 0.00876583/step Wall: 511.925, 0.00876583/step, 0.102268 hours remaining, 3916.410156 MB of memory in use. ENERGY: 58000 1903.9503 10378.3667 6813.4328 93.6600 -67654.2688 -754.0945 0.0000 0.0000 21897.5442 -27321.4094 309.4453 -49218.9536 -27153.7863 310.8883 -716.5654 -695.5197 310754.3398 -5.5663 -5.4078 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 -477.758 -214.288 -129.412 -214.288 -407.358 -190.959 -129.412 -190.959 -1216.74 GPRESSURE: 58500 -406.508 66.2325 -263.877 -356.936 -353.371 -297.003 -72.7583 -38.4627 -1371.68 PRESSAVG: 58500 -5.64242 65.0279 3.87054 65.0279 -5.57885 -32.3668 3.87054 -32.3668 15.6714 GPRESSAVG: 58500 -5.07355 63.8945 6.36709 64.5689 -4.18983 -31.8607 3.90421 -32.5 14.5496 TIMING: 58500 CPU: 516.348, 0.00884516/step Wall: 516.348, 0.00884516/step, 0.101965 hours remaining, 3916.410156 MB of memory in use. ENERGY: 58500 1876.7723 10322.3630 6815.9335 98.9606 -67600.8155 -892.6255 0.0000 0.0000 21788.5546 -27590.8570 307.9051 -49379.4116 -27564.8754 310.3668 -700.6183 -710.5198 310264.8895 1.4834 1.7621 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 344.777 108.681 62.7434 108.681 144.497 -227.918 62.7434 -227.918 -137.927 GPRESSURE: 59000 287.366 -40.2732 -163.135 324.267 272.223 -216.587 245.095 -15.3938 -261.358 PRESSAVG: 59000 8.90648 71.0941 -45.8687 71.0941 3.59071 25.4882 -45.8687 25.4882 -2.60767 GPRESSAVG: 59000 6.89515 68.5876 -48.3743 70.8734 2.19247 25.405 -46.7799 26.8441 -4.06221 TIMING: 59000 CPU: 520.727, 0.00875756/step Wall: 520.727, 0.00875756/step, 0.0997389 hours remaining, 3916.410156 MB of memory in use. ENERGY: 59000 1848.8121 10267.7004 6806.4207 68.9911 -67813.4668 -735.6044 0.0000 0.0000 21800.9415 -27756.2054 308.0801 -49557.1469 -27707.3611 308.5543 117.1155 99.4105 309867.4138 3.2965 1.6751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 525.16 LDB: ============== END OF LOAD BALANCING =============== 525.16 LDB: =============== DONE WITH MIGRATION ================ 525.161 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 525.513 LDB: Largest compute 3071 load 0.039426 is 12.9% of average load 0.304596 LDB: Average compute 0.010298 is 3.4% of average load 0.304596 LDB: TIME 525.516 LOAD: AVG 0.304596 MAX 0.331949 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3916.41 MB LDB: TIME 525.518 LOAD: AVG 0.304596 MAX 0.331949 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: TIME 525.523 LOAD: AVG 0.304596 MAX 0.32125 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: ============== END OF LOAD BALANCING =============== 525.525 LDB: =============== DONE WITH MIGRATION ================ 525.528 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -665.865 -144.234 143.572 -144.234 -105.651 -211.086 143.572 -211.086 -278.627 GPRESSURE: 59500 -681.106 -378.569 266.319 -154.864 -70.9405 -249.195 -12.5114 -163.753 -277.348 PRESSAVG: 59500 -4.23231 101.829 -23.0595 101.829 -8.96164 -33.6667 -23.0595 -33.6667 16.5744 GPRESSAVG: 59500 -3.94919 103.245 -22.9237 103.143 -11.0896 -34.1874 -23.9436 -34.187 17.3008 TIMING: 59500 CPU: 525.121, 0.00878789/step Wall: 525.121, 0.00878789/step, 0.0988637 hours remaining, 3916.410156 MB of memory in use. ENERGY: 59500 1873.9645 10252.9344 6840.7533 84.0418 -67765.8458 -794.8767 0.0000 0.0000 21814.9948 -27694.0339 308.2787 -49509.0286 -27569.4483 307.8973 -350.0477 -343.1314 310302.6071 1.1268 0.7540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 710.696 -111.772 105.102 -111.772 673.729 125.947 105.102 125.947 1051.16 GPRESSURE: 60000 675.453 -207.218 274.024 -159.168 747.596 19.7828 141.009 113.398 1114.76 PRESSAVG: 60000 14.1469 57.5147 -9.70049 57.5147 -1.58973 -8.47489 -9.70049 -8.47489 -3.88721 GPRESSAVG: 60000 13.9164 56.0364 -9.6804 58.1498 -0.96694 -11.602 -10.0681 -6.89209 -3.10148 TIMING: 60000 CPU: 529.494, 0.00874739/step Wall: 529.494, 0.00874739/step, 0.0971932 hours remaining, 3916.410156 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 1804.0376 10461.4187 6899.6330 83.1700 -67984.9735 -474.5932 0.0000 0.0000 22164.0380 -27047.2694 313.2112 -49211.3074 -26781.4556 309.9068 811.8624 845.9369 311336.6653 2.8900 3.2827 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 -78.5607 14.8494 -403.164 14.8494 -534.151 -441.844 -403.164 -441.844 137.803 GPRESSURE: 60500 -147.824 166.362 -426.215 120.168 -455.844 -391.619 -386.911 -278.203 175.537 PRESSAVG: 60500 10.9895 68.1865 -10.6432 68.1865 11.3199 -32.2968 -10.6432 -32.2968 14.2945 GPRESSAVG: 60500 10.9224 68.8453 -10.854 67.7602 10.2063 -31.369 -11.1517 -30.379 14.3824 TIMING: 60500 CPU: 533.856, 0.00872419/step Wall: 533.856, 0.00872418/step, 0.0957237 hours remaining, 3916.410156 MB of memory in use. ENERGY: 60500 1907.4221 10358.9494 6789.9855 84.5427 -67841.4473 -656.0549 0.0000 0.0000 21989.7045 -27366.8980 310.7476 -49356.6025 -27126.1800 311.5088 -158.3028 -142.7102 310643.7731 12.2013 11.8370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 539.131 LDB: ============== END OF LOAD BALANCING =============== 539.131 LDB: =============== DONE WITH MIGRATION ================ 539.132 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 539.479 LDB: Largest compute 116 load 0.038989 is 12.8% of average load 0.303609 LDB: Average compute 0.010274 is 3.4% of average load 0.303609 LDB: TIME 539.482 LOAD: AVG 0.303609 MAX 0.327577 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3916.41 MB LDB: TIME 539.484 LOAD: AVG 0.303609 MAX 0.327577 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: TIME 539.488 LOAD: AVG 0.303609 MAX 0.320307 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: ============== END OF LOAD BALANCING =============== 539.49 LDB: =============== DONE WITH MIGRATION ================ 539.492 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 -382.681 -22.1836 464.979 -22.1836 -708.275 -182.602 464.979 -182.602 148.297 GPRESSURE: 61000 -416.48 -175.469 476.033 95.3761 -559.158 -94.8882 435.577 -129.654 101.754 PRESSAVG: 61000 -5.6833 58.8359 73.7934 58.8359 -14.5091 -12.3733 73.7934 -12.3733 6.93388 GPRESSAVG: 61000 -7.9793 58.5038 72.6595 58.2578 -14.1276 -11.5597 72.5305 -13.1234 7.33486 TIMING: 61000 CPU: 538.211, 0.00870862/step Wall: 538.211, 0.00870862/step, 0.0943433 hours remaining, 3916.410156 MB of memory in use. ENERGY: 61000 1879.1808 10356.3158 6851.7722 85.0956 -67553.2563 -889.8326 0.0000 0.0000 21885.8768 -27384.8478 309.2804 -49270.7246 -27186.9790 310.6320 -314.2195 -291.2948 310068.6313 -4.4195 -4.9240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 1028.29 -32.0045 274.309 -32.0045 677.316 176.888 274.309 176.888 829.812 GPRESSURE: 61500 1008.61 -138.514 68.8524 30.1832 786.162 187.8 160.439 -1.17084 818.153 PRESSAVG: 61500 -1.41314 8.9827 17.8437 8.9827 11.5389 -30.4077 17.8437 -30.4077 -1.25179 GPRESSAVG: 61500 -1.83308 6.44187 17.7135 8.47054 11.6705 -30.3858 17.4517 -29.3908 -1.72539 TIMING: 61500 CPU: 542.596, 0.00876976/step Wall: 542.596, 0.00876976/step, 0.0937877 hours remaining, 3916.410156 MB of memory in use. ENERGY: 61500 1859.4792 10234.0132 6810.7253 77.5737 -67947.8824 -468.8252 0.0000 0.0000 22050.2313 -27384.6850 311.6030 -49434.9162 -27189.8547 310.2698 845.1378 870.9739 308400.3215 2.9580 2.7040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 -13.309 140.619 203.557 140.619 417.017 437.572 203.557 437.572 219.903 GPRESSURE: 62000 130.058 55.9986 314.227 137.384 418.298 307.026 219.983 260.714 160.678 PRESSAVG: 62000 -6.65421 49.0458 19.9556 49.0458 2.59002 -60.0487 19.9556 -60.0487 5.31229 GPRESSAVG: 62000 -7.66347 50.1885 18.75 47.928 2.09861 -60.0396 18.1635 -59.0414 6.42115 TIMING: 62000 CPU: 547.008, 0.00882588/step Wall: 547.008, 0.00882588/step, 0.0931621 hours remaining, 3916.410156 MB of memory in use. ENERGY: 62000 1824.9599 10316.7015 6841.9793 81.0076 -67764.1287 -549.8584 0.0000 0.0000 22051.9654 -27197.3734 311.6275 -49249.3388 -26944.5427 309.7501 207.8705 236.3447 310622.5005 0.4160 0.2854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 -569.843 -332.421 195.413 -332.421 -184.968 -34.8049 195.413 -34.8049 -292.604 GPRESSURE: 62500 -455.105 -301.762 378.995 -230.649 -339.413 76.34 192.232 -139.984 -191.965 PRESSAVG: 62500 12.7707 -1.52745 -20.0622 -1.52745 -6.12777 32.0341 -20.0622 32.0341 12.7146 GPRESSAVG: 62500 14.007 -1.86297 -19.3759 0.359486 -6.53264 30.0581 -20.0294 34.2674 12.3117 TIMING: 62500 CPU: 551.41, 0.00880391/step Wall: 551.41, 0.00880391/step, 0.0917074 hours remaining, 3916.410156 MB of memory in use. ENERGY: 62500 1876.1899 10390.4293 6841.3770 91.2859 -67669.2820 -704.0116 0.0000 0.0000 22038.0272 -27135.9843 311.4305 -49174.0115 -26978.3275 310.5395 -349.1381 -328.8277 311919.4370 6.4525 6.5954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 553.23 LDB: ============== END OF LOAD BALANCING =============== 553.23 LDB: =============== DONE WITH MIGRATION ================ 553.231 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 553.59 LDB: Largest compute 122 load 0.039437 is 13.0% of average load 0.302653 LDB: Average compute 0.010273 is 3.4% of average load 0.302653 LDB: TIME 553.592 LOAD: AVG 0.302653 MAX 0.342608 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3916.41 MB LDB: TIME 553.595 LOAD: AVG 0.302653 MAX 0.342608 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: TIME 553.599 LOAD: AVG 0.302653 MAX 0.319278 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: ============== END OF LOAD BALANCING =============== 553.601 LDB: =============== DONE WITH MIGRATION ================ 553.604 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 -46.8574 -126.31 184.171 -126.31 148.464 -285.239 184.171 -285.239 -92.8829 GPRESSURE: 63000 -89.2121 15.4997 278.639 -198.636 360.731 -175.128 -12.2239 -362.612 -114.615 PRESSAVG: 63000 -17.5369 -50.3276 -49.8499 -50.3276 -15.042 86.1315 -49.8499 86.1315 -6.47365 GPRESSAVG: 63000 -17.4223 -50.7727 -49.0312 -50.7971 -15.1414 85.5019 -49.2296 87.5206 -5.74189 TIMING: 63000 CPU: 555.82, 0.00881993/step Wall: 555.82, 0.00881993/step, 0.0906493 hours remaining, 3916.410156 MB of memory in use. ENERGY: 63000 1942.6334 10345.5855 6878.7951 96.8300 -67744.9736 -534.5253 0.0000 0.0000 21933.9968 -27081.6580 309.9604 -49015.6548 -26861.2243 311.0376 2.9081 52.3012 310736.9523 -13.0175 -12.7686 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 -33.3279 172.107 219.208 172.107 -220.793 -220.303 219.208 -220.303 135.441 GPRESSURE: 63500 101.848 63.9205 188.326 230.77 -235.196 -298.818 -29.9181 -212.578 -19.5279 PRESSAVG: 63500 8.81922 -26.5839 -81.6089 -26.5839 6.92724 18.6896 -81.6089 18.6896 -12.9904 GPRESSAVG: 63500 10.0971 -22.1552 -81.3772 -24.6281 7.24026 18.0962 -81.3077 20.2804 -10.9281 TIMING: 63500 CPU: 560.191, 0.00874079/step Wall: 560.191, 0.00874079/step, 0.0886219 hours remaining, 3916.410156 MB of memory in use. ENERGY: 63500 1918.2052 10470.0578 6893.4328 87.1743 -67550.2266 -684.2711 0.0000 0.0000 21744.9211 -27120.7064 307.2885 -48865.6276 -27044.9617 310.8062 -39.5602 -50.9585 310283.9843 0.9187 2.1364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 REASSIGNING VELOCITIES AT STEP 64000 TO 310 KELVIN. PRESSURE: 64000 -328.812 138.263 146.394 138.263 -504.916 -235.501 146.394 -235.501 -358.47 GPRESSURE: 64000 -275.06 152.93 295.656 306.126 -336.717 -134.615 -68.5587 -147.586 -551.924 PRESSAVG: 64000 1.79311 59.9142 -25.2784 59.9142 -2.84145 64.8731 -25.2784 64.8731 -6.5875 GPRESSAVG: 64000 2.20044 62.5122 -23.4472 59.8751 -5.01223 65.6329 -25.9639 65.1073 -8.73609 TIMING: 64000 CPU: 564.588, 0.00879407/step Wall: 564.588, 0.00879407/step, 0.0879407 hours remaining, 3916.410156 MB of memory in use. ENERGY: 64000 1929.3156 10374.1374 6824.2953 94.8475 -67697.9557 -784.7117 0.0000 0.0000 21779.5727 -27480.4989 307.7781 -49260.0716 -27400.9892 311.1418 -397.3995 -387.9001 311320.1928 -2.5453 -3.8493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 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 LDB: ============= START OF LOAD BALANCING ============== 567.29 LDB: ============== END OF LOAD BALANCING =============== 567.29 LDB: =============== DONE WITH MIGRATION ================ 567.291 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 567.643 LDB: Largest compute 1290 load 0.042287 is 14.0% of average load 0.302214 LDB: Average compute 0.010261 is 3.4% of average load 0.302214 LDB: TIME 567.647 LOAD: AVG 0.302214 MAX 0.331509 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3916.41 MB LDB: TIME 567.649 LOAD: AVG 0.302214 MAX 0.331509 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: TIME 567.654 LOAD: AVG 0.302214 MAX 0.318726 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: ============== END OF LOAD BALANCING =============== 567.657 LDB: =============== DONE WITH MIGRATION ================ 567.659 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -391.526 59.3142 10.1955 59.3142 250.976 -172.194 10.1955 -172.194 425.104 GPRESSURE: 64500 -374.317 249.085 38.8467 177.434 426.415 -34.9131 -10.1654 -84.7903 282.305 PRESSAVG: 64500 8.84541 9.53358 -4.53633 9.53358 18.9777 50.1194 -4.53633 50.1194 -0.348119 GPRESSAVG: 64500 10.1217 10.1934 -3.23545 9.31225 20.25 50.3018 -5.44494 50.8326 0.335571 TIMING: 64500 CPU: 568.999, 0.00882305/step Wall: 568.999, 0.00882305/step, 0.0870051 hours remaining, 3916.410156 MB of memory in use. ENERGY: 64500 1893.7339 10345.4075 6820.2784 80.7403 -67770.0553 -795.0679 0.0000 0.0000 21922.8874 -27502.0757 309.8034 -49424.9631 -27262.3265 308.9806 94.8512 111.4678 308589.0784 9.1583 10.2357 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 122.155 194.588 -170.818 194.588 -211.15 187.061 -170.818 187.061 107.082 GPRESSURE: 65000 274.11 68.5939 -224.84 96.1994 -331.504 243.418 -348.977 -0.492169 178.035 PRESSAVG: 65000 2.13058 27.1857 22.3014 27.1857 8.44857 19.7596 22.3014 19.7596 1.88664 GPRESSAVG: 65000 1.08088 25.0554 21.7013 26.8461 7.68244 21.4077 21.5041 19.3341 -0.459604 TIMING: 65000 CPU: 573.411, 0.00882414/step Wall: 573.411, 0.00882414/step, 0.0857903 hours remaining, 3916.410156 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 1885.4799 10414.4917 6861.4488 88.4151 -67568.6810 -791.0641 0.0000 0.0000 22069.8323 -27040.0773 311.8799 -49109.9096 -26771.4921 310.8303 6.0292 40.2137 309766.4030 4.1553 2.7679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 166.232 349.097 389.162 349.097 -209.269 183.527 389.162 183.527 -72.5304 GPRESSURE: 65500 195.616 320.38 346.157 389.387 -229.087 139.769 8.81937 207.402 -6.15595 PRESSAVG: 65500 -2.92023 36.0371 21.8675 36.0371 2.00542 75.6622 21.8675 75.6622 2.31905 GPRESSAVG: 65500 -1.34551 38.9428 22.0129 34.9671 0.213796 76.215 21.457 75.718 1.51615 TIMING: 65500 CPU: 577.816, 0.00880975/step Wall: 577.816, 0.00880975/step, 0.0844267 hours remaining, 3916.410156 MB of memory in use. ENERGY: 65500 1854.8564 10371.4239 6817.1328 77.3848 -67694.2803 -610.6211 0.0000 0.0000 22194.3905 -26989.7130 313.6401 -49184.1035 -26637.2424 311.3489 -38.5225 -13.2090 310859.3435 0.4681 0.1281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 581.447 LDB: ============== END OF LOAD BALANCING =============== 581.447 LDB: =============== DONE WITH MIGRATION ================ 581.448 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 581.813 LDB: Largest compute 2926 load 0.039446 is 13.0% of average load 0.304180 LDB: Average compute 0.010221 is 3.4% of average load 0.304180 LDB: TIME 581.816 LOAD: AVG 0.30418 MAX 0.344053 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3916.41 MB LDB: TIME 581.819 LOAD: AVG 0.30418 MAX 0.344053 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: TIME 581.822 LOAD: AVG 0.30418 MAX 0.320727 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3916.41 MB LDB: ============== END OF LOAD BALANCING =============== 581.824 LDB: =============== DONE WITH MIGRATION ================ 581.827 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 -139.996 158.012 518.651 158.012 -465.011 -4.94892 518.651 -4.94892 -389.82 GPRESSURE: 66000 -110.316 123.356 357.948 296.786 -446.02 5.07236 319.788 -77.5445 -424.104 PRESSAVG: 66000 17.2144 54.0595 -46.3724 54.0595 -3.01289 22.3886 -46.3724 22.3886 2.83614 GPRESSAVG: 66000 16.5964 52.4986 -44.9383 54.3967 -3.93513 22.8978 -45.7559 20.9356 2.65159 TIMING: 66000 CPU: 582.301, 0.00896866/step Wall: 582.301, 0.00896866/step, 0.084704 hours remaining, 3916.410156 MB of memory in use. ENERGY: 66000 1927.9497 10228.9480 6852.2216 85.0351 -67926.8455 -640.2395 0.0000 0.0000 22187.1270 -27285.8036 313.5375 -49472.9306 -27118.3422 311.8787 -331.6092 -326.8136 311068.2509 5.6792 5.1043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -68.5991 10.0716 -217.642 10.0716 35.9247 -175.436 -217.642 -175.436 683.354 GPRESSURE: 66500 -106.098 113.402 -57.5935 26.4446 166.177 -222.807 -154.431 -301.777 631.729 PRESSAVG: 66500 -1.99103 17.2654 23.273 17.2654 -19.23 -19.6438 23.273 -19.6438 10.3242 GPRESSAVG: 66500 0.2112 17.5246 23.1847 19.1741 -20.718 -19.8993 24.165 -21.1949 10.0969 TIMING: 66500 CPU: 586.671, 0.00874156/step Wall: 586.671, 0.00874156/step, 0.0813451 hours remaining, 3922.410156 MB of memory in use. ENERGY: 66500 1879.4096 10339.4972 6878.0576 97.5019 -67746.6235 -611.0274 0.0000 0.0000 21921.8154 -27241.3692 309.7882 -49163.1846 -27090.1181 310.9273 216.8932 230.6029 310895.0226 -3.6323 -3.4700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 200.584 -56.7626 -42.1896 -56.7626 278.743 153.91 -42.1896 153.91 -139.114 GPRESSURE: 67000 278.325 -49.2134 -7.83227 107.719 8.33625 252.594 56.0005 87.2137 51.4738 PRESSAVG: 67000 6.40365 -29.3723 55.9695 -29.3723 5.5157 9.32802 55.9695 9.32802 -5.4479 GPRESSAVG: 67000 9.26403 -26.7741 56.7349 -32.5562 6.32305 10.1575 55.037 7.76603 -4.85448 TIMING: 67000 CPU: 590.994, 0.00864603/step Wall: 590.994, 0.00864604/step, 0.0792553 hours remaining, 3922.410156 MB of memory in use. ENERGY: 67000 1850.9947 10338.7718 6938.0383 83.8498 -67971.7036 -457.0709 0.0000 0.0000 21817.3105 -27399.8094 308.3114 -49217.1199 -27325.5322 310.3260 113.4045 112.7118 310203.2614 2.1571 3.5775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 595.405 LDB: ============== END OF LOAD BALANCING =============== 595.405 LDB: =============== DONE WITH MIGRATION ================ 595.406 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 595.754 LDB: Largest compute 3217 load 0.036751 is 12.2% of average load 0.301544 LDB: Average compute 0.010284 is 3.4% of average load 0.301544 LDB: TIME 595.757 LOAD: AVG 0.301544 MAX 0.335251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 595.759 LOAD: AVG 0.301544 MAX 0.335251 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 595.763 LOAD: AVG 0.301544 MAX 0.317995 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 595.766 LDB: =============== DONE WITH MIGRATION ================ 595.768 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 321.954 -5.52148 4.41117 -5.52148 -152.255 -305.768 4.41117 -305.768 652.287 GPRESSURE: 67500 405.743 117.748 -153.644 -152.661 -143.795 -358.254 2.09518 -194.713 623.437 PRESSAVG: 67500 -15.2213 -31.1272 24.6591 -31.1272 13.6406 -7.14069 24.6591 -7.14069 1.56149 GPRESSAVG: 67500 -15.6328 -31.18 25.6588 -31.0684 13.8373 -7.28264 25.3223 -5.84331 1.07422 TIMING: 67500 CPU: 595.348, 0.0087071/step Wall: 595.348, 0.0087071/step, 0.0786057 hours remaining, 3922.410156 MB of memory in use. ENERGY: 67500 1831.0470 10407.6692 6821.8031 83.4986 -67901.2012 -477.5998 0.0000 0.0000 21993.8923 -27240.8909 310.8068 -49234.7831 -27027.8895 309.7163 273.9952 295.1284 310580.4114 -0.0064 -0.2404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 310.381 218.853 420.968 218.853 473.448 -12.8677 420.968 -12.8677 1148.15 GPRESSURE: 68000 285.493 231.681 397.782 90.8576 652.34 -94.9777 403.029 92.0918 1065.18 PRESSAVG: 68000 0.876214 16.4857 -16.9665 16.4857 -2.54593 -8.14063 -16.9665 -8.14063 -0.32471 GPRESSAVG: 68000 0.90173 15.5119 -17.4257 15.7836 -1.09253 -6.50065 -15.8931 -6.90905 -1.10333 TIMING: 68000 CPU: 599.715, 0.00873352/step Wall: 599.715, 0.00873352/step, 0.0776313 hours remaining, 3922.410156 MB of memory in use. ENERGY: 68000 1818.0366 10382.4728 6881.4005 84.2237 -67787.0005 -610.8133 0.0000 0.0000 22007.7242 -27223.9559 311.0023 -49231.6802 -26979.6448 309.2602 643.9938 667.6713 310022.8808 -0.6648 -0.4314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 -109.237 288.53 77.4111 288.53 564.413 105.138 77.4111 105.138 384.467 GPRESSURE: 68500 -163.362 246.148 -71.1077 291.445 717.673 -23.4966 145.503 66.8113 362.477 PRESSAVG: 68500 15.0437 23.0975 81.7585 23.0975 0.385264 24.6295 81.7585 24.6295 11.5844 GPRESSAVG: 68500 16.3091 21.3532 82.3415 25.0004 2.62151 26.3669 83.2883 23.4826 12.3146 TIMING: 68500 CPU: 604.063, 0.00869591/step Wall: 604.063, 0.00869591/step, 0.0760892 hours remaining, 3922.410156 MB of memory in use. ENERGY: 68500 1871.7124 10344.5156 6866.8037 89.6288 -67836.3210 -344.9746 0.0000 0.0000 21844.3189 -27164.3162 308.6931 -49008.6351 -27046.9577 310.4805 279.8812 305.5959 311986.7643 9.0044 10.4151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 609.344 LDB: ============== END OF LOAD BALANCING =============== 609.345 LDB: =============== DONE WITH MIGRATION ================ 609.346 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 609.696 LDB: Largest compute 2943 load 0.043149 is 14.3% of average load 0.301614 LDB: Average compute 0.010238 is 3.4% of average load 0.301614 LDB: TIME 609.7 LOAD: AVG 0.301614 MAX 0.328241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 609.702 LOAD: AVG 0.301614 MAX 0.328241 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 609.705 LOAD: AVG 0.301614 MAX 0.318153 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 609.707 LDB: =============== DONE WITH MIGRATION ================ 609.709 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 358.998 126.794 -147.917 126.794 -157.203 -128.038 -147.917 -128.038 -372.642 GPRESSURE: 69000 265.946 12.9589 -269.34 39.1897 -95.2796 -12.2484 -79.2985 -150.069 -326.696 PRESSAVG: 69000 -8.58305 -15.9859 2.78817 -15.9859 7.63696 20.2586 2.78817 20.2586 1.40577 GPRESSAVG: 69000 -9.614 -13.0656 4.58142 -16.5806 7.68452 20.1716 2.06903 19.6475 0.988622 TIMING: 69000 CPU: 608.421, 0.00871751/step Wall: 608.421, 0.00871751/step, 0.0750675 hours remaining, 3922.410156 MB of memory in use. ENERGY: 69000 1889.6793 10369.8198 6871.3184 84.2522 -67787.6141 -610.7031 0.0000 0.0000 21796.7601 -27386.4874 308.0210 -49183.2474 -27410.9095 310.0445 -56.9493 -52.0098 310366.5713 0.1532 -0.3136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE AT STEP 69500 WRITING COORDINATES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69500 TO 310 KELVIN. PRESSURE: 69500 377.373 -19.1264 326.259 -19.1264 106.571 -167.419 326.259 -167.419 1358.25 GPRESSURE: 69500 574.993 34.9812 269.352 -425.201 38.8618 -97.8531 241.366 -85.0226 1274.46 PRESSAVG: 69500 10.2023 -23.7685 30.6607 -23.7685 -12.3785 -26.2365 30.6607 -26.2365 10.4207 GPRESSAVG: 69500 10.123 -23.0627 30.5987 -23.3588 -14.5402 -27.8476 30.821 -25.3346 10.176 TIMING: 69500 CPU: 612.792, 0.00874018/step Wall: 612.792, 0.00874018/step, 0.0740487 hours remaining, 3922.410156 MB of memory in use. ENERGY: 69500 1836.5903 10240.9351 6867.9281 87.2316 -67678.0941 -477.6377 0.0000 0.0000 21974.5635 -27148.4832 310.5337 -49123.0467 -26979.1198 308.6133 614.0659 629.4367 311957.8441 2.7482 1.9196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69500 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70000 TO 310 KELVIN. PRESSURE: 70000 -364.486 -63.2948 393.389 -63.2948 -377.008 257.097 393.389 257.097 171.114 GPRESSURE: 70000 -268.928 -196.959 322.836 -209.506 -428.7 282.407 134.37 344.87 139.235 PRESSAVG: 70000 9.05359 -2.94981 51.439 -2.94981 10.829 -78.8217 51.439 -78.8217 10.8385 GPRESSAVG: 70000 9.0175 -4.27426 52.015 -2.41966 11.8377 -76.8698 49.1765 -78.5434 11.6375 TIMING: 70000 CPU: 617.151, 0.00871874/step Wall: 617.151, 0.00871874/step, 0.0726561 hours remaining, 3922.410156 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 1901.2726 10429.0647 6890.5696 78.0320 -67468.0713 -774.2982 0.0000 0.0000 22053.3733 -26890.0573 311.6474 -48943.4307 -26772.8821 311.9927 -190.1268 -186.1310 312133.9458 10.2404 10.8309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70500 WRITING COORDINATES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 70500 TO 310 KELVIN. PRESSURE: 70500 -476.799 -84.4473 180.399 -84.4473 406.041 156.196 180.399 156.196 -123.82 GPRESSURE: 70500 -408.233 -364.5 249.162 -263.821 289.071 191.332 -125.978 58.9298 -75.1469 PRESSAVG: 70500 2.60546 4.24752 25.8116 4.24752 -9.68237 35.7574 25.8116 35.7574 2.03488 GPRESSAVG: 70500 4.56116 2.88909 24.2012 2.45139 -9.57459 36.4125 24.2453 33.981 1.74081 TIMING: 70500 CPU: 621.519, 0.0087369/step Wall: 621.519, 0.00873689/step, 0.071594 hours remaining, 3922.410156 MB of memory in use. ENERGY: 70500 1803.5613 10289.1840 6891.2085 81.3814 -67790.9883 -585.1389 0.0000 0.0000 21886.7937 -27423.9982 309.2933 -49310.7919 -27305.5372 311.1219 -64.8594 -64.7696 311472.6981 -1.6807 -1.0909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 623.333 LDB: ============== END OF LOAD BALANCING =============== 623.333 LDB: =============== DONE WITH MIGRATION ================ 623.335 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 623.68 LDB: Largest compute 2862 load 0.037849 is 12.6% of average load 0.300275 LDB: Average compute 0.010231 is 3.4% of average load 0.300275 LDB: TIME 623.683 LOAD: AVG 0.300275 MAX 0.330864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 623.685 LOAD: AVG 0.300275 MAX 0.330864 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 623.688 LOAD: AVG 0.300275 MAX 0.316772 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 623.691 LDB: =============== DONE WITH MIGRATION ================ 623.693 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 -123.425 -390.696 -446.967 -390.696 -223 65.767 -446.967 65.767 -112.727 GPRESSURE: 71000 -115.673 -413.172 -360.878 -325.81 -150.863 109.848 -281.782 156.776 -80.0186 PRESSAVG: 71000 -2.26724 -13.8693 -6.33027 -13.8693 -10.6329 -31.6837 -6.33027 -31.6837 0.735238 GPRESSAVG: 71000 -2.7215 -14.6816 -8.38843 -11.3697 -9.52717 -31.536 -5.36427 -28.7311 -0.79551 TIMING: 71000 CPU: 625.896, 0.00875344/step Wall: 625.896, 0.00875344/step, 0.0705138 hours remaining, 3922.410156 MB of memory in use. ENERGY: 71000 1834.6690 10203.3033 6882.0838 78.9437 -67851.4058 -704.1329 0.0000 0.0000 21968.6722 -27587.8667 310.4504 -49556.5389 -27324.3340 308.6358 -153.0509 -115.5182 311418.7566 -4.0550 -4.3481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -267.677 153.032 293.799 153.032 -223.291 -158.268 293.799 -158.268 -843.704 GPRESSURE: 71500 -207.994 154.066 245.12 164.175 -236.058 -265.113 306.561 -90.6214 -828.28 PRESSAVG: 71500 -10.481 -34.7523 -21.2335 -34.7523 -2.04445 29.8122 -21.2335 29.8122 17.7865 GPRESSAVG: 71500 -10.312 -35.3699 -21.5995 -31.8411 -1.49649 31.7545 -19.3318 29.1032 16.8815 TIMING: 71500 CPU: 630.311, 0.00882979/step Wall: 630.311, 0.0088298/step, 0.0699026 hours remaining, 3922.410156 MB of memory in use. ENERGY: 71500 1882.1811 10335.4291 6825.6538 80.3382 -67805.9436 -822.3715 0.0000 0.0000 21868.4621 -27636.2507 309.0343 -49504.7128 -27512.1521 308.6162 -444.8908 -424.1106 310659.1138 1.7537 1.6910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 -97.5144 -383.983 -70.5015 -383.983 -2.2823 -19.4715 -70.5015 -19.4715 -799.277 GPRESSURE: 72000 51.3752 -263.26 125.046 -386.274 -84.2608 37.8863 10.2842 15.4888 -763.659 PRESSAVG: 72000 -19.1938 -92.1452 -32.7045 -92.1452 3.12945 80.7568 -32.7045 80.7568 -7.26226 GPRESSAVG: 72000 -20.7746 -90.4526 -33.0085 -90.761 4.58802 82.6445 -33.6037 80.4378 -7.01891 TIMING: 72000 CPU: 634.7, 0.00877842/step Wall: 634.7, 0.00877842/step, 0.0682766 hours remaining, 3922.410156 MB of memory in use. ENERGY: 72000 1850.7069 10238.2479 6885.9466 81.8480 -67714.1541 -758.0635 0.0000 0.0000 21906.6639 -27508.8043 309.5741 -49415.4682 -27346.2905 308.6664 -299.6911 -265.5147 311067.3433 -7.7755 -7.7352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 637.385 LDB: ============== END OF LOAD BALANCING =============== 637.385 LDB: =============== DONE WITH MIGRATION ================ 637.387 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 637.74 LDB: Largest compute 2862 load 0.041455 is 13.7% of average load 0.302672 LDB: Average compute 0.010241 is 3.4% of average load 0.302672 LDB: TIME 637.743 LOAD: AVG 0.302672 MAX 0.33399 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 637.745 LOAD: AVG 0.302672 MAX 0.33399 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 637.75 LOAD: AVG 0.302672 MAX 0.319165 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 637.753 LDB: =============== DONE WITH MIGRATION ================ 637.755 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 -437.428 21.456 253.736 21.456 -66.5784 -56.0318 253.736 -56.0318 305.1 GPRESSURE: 72500 -281.872 85.1475 144.452 84.5419 -60.5156 -62.7068 447.606 13.0536 222.98 PRESSAVG: 72500 3.48667 -41.4191 43.9851 -41.4191 2.50113 52.7214 43.9851 52.7214 26.7951 GPRESSAVG: 72500 1.20655 -40.6387 43.1568 -37.2716 1.97661 53.3734 44.7667 52.3575 26.92 TIMING: 72500 CPU: 639.077, 0.00875272/step Wall: 639.077, 0.00875272/step, 0.0668611 hours remaining, 3922.410156 MB of memory in use. ENERGY: 72500 1904.6844 10245.7107 6854.1404 80.3699 -67911.8166 -572.7093 0.0000 0.0000 22030.0707 -27369.5498 311.3181 -49399.6205 -27120.5901 308.2814 -66.3019 -39.8024 311443.1351 10.9276 10.0344 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 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 79.4477 -414.061 -319.075 -414.061 19.3448 102.14 -319.075 102.14 91.9331 GPRESSURE: 73000 -54.5766 -294.768 -378.85 -552.898 81.6058 240.689 -303.465 83.5331 211.93 PRESSAVG: 73000 -10.894 -36.8252 29.1532 -36.8252 15.8149 67.7571 29.1532 67.7571 5.72754 GPRESSAVG: 73000 -13.2527 -37.9746 30.0731 -37.7504 14.8159 69.4047 28.1492 66.2374 4.84975 TIMING: 73000 CPU: 643.417, 0.00868172/step Wall: 643.417, 0.00868172/step, 0.0651129 hours remaining, 3922.410156 MB of memory in use. ENERGY: 73000 1929.1662 10289.4636 6957.3745 103.4579 -67954.9553 -343.7607 0.0000 0.0000 22075.9539 -26943.2999 311.9665 -49019.2538 -26776.0059 311.4565 63.5752 79.6531 312225.5987 3.5495 2.1377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 162.615 -151.701 -1.4921 -151.701 -615.927 -121.072 -1.4921 -121.072 127.118 GPRESSURE: 73500 207.454 -153.529 -38.5624 -230.746 -443.809 -160.065 19.4335 -223.191 2.76181 PRESSAVG: 73500 -7.28077 -87.9986 -7.49381 -87.9986 10.1783 16.308 -7.49381 16.308 -0.793989 GPRESSAVG: 73500 -7.47375 -89.5762 -9.12244 -87.1803 9.3777 16.152 -7.52434 17.571 -0.268053 TIMING: 73500 CPU: 647.783, 0.00873216/step Wall: 647.783, 0.00873216/step, 0.0642784 hours remaining, 3922.410156 MB of memory in use. ENERGY: 73500 1857.9655 10366.8247 6885.8323 73.6695 -67516.4489 -711.1185 0.0000 0.0000 21981.4869 -27061.7886 310.6315 -49043.2755 -26869.9341 312.1943 -108.7312 -77.8642 311252.9652 0.7012 0.5453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 651.355 LDB: ============== END OF LOAD BALANCING =============== 651.355 LDB: =============== DONE WITH MIGRATION ================ 651.356 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 651.702 LDB: Largest compute 87 load 0.038429 is 12.8% of average load 0.301379 LDB: Average compute 0.010233 is 3.4% of average load 0.301379 LDB: TIME 651.704 LOAD: AVG 0.301379 MAX 0.33369 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 651.707 LOAD: AVG 0.301379 MAX 0.33369 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 651.712 LOAD: AVG 0.301379 MAX 0.317599 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 651.715 LDB: =============== DONE WITH MIGRATION ================ 651.717 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 -948.643 -439.041 343.883 -439.041 -899.772 -234.005 343.883 -234.005 -74.9993 GPRESSURE: 74000 -884.135 -269.949 391.871 -371.387 -768.986 -172.848 401.039 -173.841 -147.131 PRESSAVG: 74000 12.9031 -54.3001 31.5866 -54.3001 -9.2687 12.2506 31.5866 12.2506 10.3594 GPRESSAVG: 74000 12.7444 -55.1563 30.3865 -54.3162 -8.37919 11.7908 31.4975 11.7495 10.457 TIMING: 74000 CPU: 652.174, 0.0087817/step Wall: 652.174, 0.0087817/step, 0.0634234 hours remaining, 3922.410156 MB of memory in use. ENERGY: 74000 1907.3293 10320.6668 6775.4381 87.1697 -67596.7711 -652.2814 0.0000 0.0000 21949.7105 -27208.7382 310.1824 -49158.4487 -27081.8791 312.0960 -641.1380 -600.0839 313134.2928 4.6646 4.9407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE AT STEP 74500 WRITING COORDINATES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 74500 TO 310 KELVIN. PRESSURE: 74500 55.1239 72.0502 -301.226 72.0502 -333.724 262.587 -301.226 262.587 -110.526 GPRESSURE: 74500 -143.865 142.186 -341.301 77.2902 -143.03 349.947 -366.121 366.977 49.4534 PRESSAVG: 74500 3.29855 -51.8254 -70.2557 -51.8254 -6.83696 -38.3086 -70.2557 -38.3086 11.5409 GPRESSAVG: 74500 3.1942 -50.5555 -70.6874 -53.2398 -5.84318 -38.7563 -70.6689 -36.6741 12.2669 TIMING: 74500 CPU: 656.531, 0.00871304/step Wall: 656.531, 0.00871304/step, 0.0617174 hours remaining, 3922.410156 MB of memory in use. ENERGY: 74500 1872.9548 10227.9382 6861.4311 84.0366 -67753.5253 -581.2466 0.0000 0.0000 22030.6362 -27257.7750 311.3260 -49288.4112 -27004.7055 310.1472 -129.7088 -79.1471 311508.6933 2.6675 3.2060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74500 WRITING COORDINATES TO DCD FILE AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75000 TO 310 KELVIN. PRESSURE: 75000 -170.944 87.7511 -306.825 87.7511 -415.047 46.6678 -306.825 46.6678 553.143 GPRESSURE: 75000 -272.031 12.6972 -447.517 -66.1609 -309.886 57.997 -254.606 -23.3387 551.687 PRESSAVG: 75000 -7.88611 -43.8004 -6.21015 -43.8004 -0.929129 -53.5422 -6.21015 -53.5422 11.1189 GPRESSAVG: 75000 -9.05041 -41.4779 -6.39656 -41.2825 1.02047 -54.2574 -9.41576 -54.4575 11.4396 TIMING: 75000 CPU: 660.94, 0.00881845/step Wall: 660.94, 0.00881845/step, 0.0612392 hours remaining, 3922.410156 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 1908.5878 10345.5466 6939.7888 94.8189 -67850.0508 -560.0175 0.0000 0.0000 22073.4100 -27047.9162 311.9305 -49121.3262 -26829.7637 311.0187 -10.9498 -10.0767 311404.7021 0.7679 1.1365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 665.365 LDB: ============== END OF LOAD BALANCING =============== 665.366 LDB: =============== DONE WITH MIGRATION ================ 665.367 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 665.71 LDB: Largest compute 2960 load 0.041935 is 14.0% of average load 0.300403 LDB: Average compute 0.010259 is 3.4% of average load 0.300403 LDB: TIME 665.712 LOAD: AVG 0.300403 MAX 0.333236 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 665.715 LOAD: AVG 0.300403 MAX 0.333236 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 665.717 LOAD: AVG 0.300403 MAX 0.316731 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 665.72 LDB: =============== DONE WITH MIGRATION ================ 665.724 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 409.027 250.564 -116.66 250.564 351.446 -73.1264 -116.66 -73.1264 1552 GPRESSURE: 75500 421.513 134.015 -128.182 152.964 285.501 -195.226 -30.328 67.3873 1618.76 PRESSAVG: 75500 7.8745 1.96343 16.2477 1.96343 3.37462 -22.8 16.2477 -22.8 12.8142 GPRESSAVG: 75500 7.05987 1.38871 16.4823 4.15099 3.00522 -22.7123 17.3176 -22.5126 12.6622 TIMING: 75500 CPU: 665.309, 0.00873813/step Wall: 665.309, 0.00873812/step, 0.0594678 hours remaining, 3922.410156 MB of memory in use. ENERGY: 75500 1857.3753 10415.6440 6886.2465 89.7109 -67920.0738 -340.2185 0.0000 0.0000 22013.8061 -26997.5095 311.0882 -49011.3156 -26831.1071 311.8106 770.8255 775.2589 310388.0165 8.0211 7.5758 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 107.957 231.89 -180.952 231.89 281.388 134.088 -180.952 134.088 600.417 GPRESSURE: 76000 12.0322 179.346 -84.1375 396.569 266.658 100.016 -242.695 247.005 708.528 PRESSAVG: 76000 3.55614 0.0921058 1.03275 0.0921058 1.08622 -34.6329 1.03275 -34.6329 10.609 GPRESSAVG: 76000 4.1161 2.26396 0.25814 2.36162 1.63162 -34.4229 2.04986 -32.6531 9.94581 TIMING: 76000 CPU: 669.698, 0.0087786/step Wall: 669.698, 0.0087786/step, 0.058524 hours remaining, 3922.410156 MB of memory in use. ENERGY: 76000 1873.3466 10416.1303 6881.7895 91.5435 -67787.3372 -640.5309 0.0000 0.0000 21794.6913 -27370.3669 307.9918 -49165.0581 -27364.5002 311.8143 329.9204 329.0730 309771.0762 5.0838 5.2312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 -169.358 122.328 36.8002 122.328 408.27 189.881 36.8002 189.881 -659.268 GPRESSURE: 76500 -142.054 17.6826 216.762 146.863 429.116 199.586 -204.272 267.061 -621.831 PRESSAVG: 76500 -5.3576 -4.68007 39.5644 -4.68007 13.184 -6.74032 39.5644 -6.74032 -3.48319 GPRESSAVG: 76500 -5.81324 -7.40871 38.1804 -3.91647 12.3689 -8.04313 39.3633 -6.1907 -4.83 TIMING: 76500 CPU: 674.061, 0.00872486/step Wall: 674.061, 0.00872486/step, 0.056954 hours remaining, 3922.410156 MB of memory in use. ENERGY: 76500 1860.2171 10325.4541 6839.3450 80.6675 -67976.9669 -510.0496 0.0000 0.0000 21886.1345 -27495.1984 309.2840 -49381.3329 -27344.7721 310.0378 -140.1185 -111.5897 311425.7587 1.4477 0.5752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 679.526 LDB: ============== END OF LOAD BALANCING =============== 679.526 LDB: =============== DONE WITH MIGRATION ================ 679.527 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 679.876 LDB: Largest compute 2943 load 0.040306 is 13.4% of average load 0.301066 LDB: Average compute 0.010253 is 3.4% of average load 0.301066 LDB: TIME 679.879 LOAD: AVG 0.301066 MAX 0.341398 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 679.881 LOAD: AVG 0.301066 MAX 0.341398 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 679.885 LOAD: AVG 0.301066 MAX 0.317554 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 679.888 LDB: =============== DONE WITH MIGRATION ================ 679.89 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 -105.725 -15.2658 -104.212 -15.2658 -138.378 -162.461 -104.212 -162.461 46.7838 GPRESSURE: 77000 -203.142 -14.1696 -35.2144 -38.8973 -91.7358 -92.5537 134.918 -175.87 101.848 PRESSAVG: 77000 -11.7458 -7.65008 4.26231 -7.65008 -15.4463 -5.78736 4.26231 -5.78736 -10.2347 GPRESSAVG: 77000 -13.2257 -5.68987 3.64587 -8.28311 -15.1209 -6.32738 6.1553 -3.24809 -10.2762 TIMING: 77000 CPU: 678.604, 0.0090865/step Wall: 678.604, 0.0090865/step, 0.0580527 hours remaining, 3922.410156 MB of memory in use. ENERGY: 77000 1856.6586 10384.9547 6861.9885 96.4244 -67784.0338 -684.2311 0.0000 0.0000 21928.5471 -27339.6916 309.8834 -49268.2386 -27242.5490 309.8849 -65.7730 -64.3433 310929.7621 -12.4756 -12.8743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -405.599 -111.275 9.27463 -111.275 -441.659 -55.2632 9.27463 -55.2632 69.2963 GPRESSURE: 77500 -544.279 -18.8961 104.424 -106.222 -239.829 169.303 -236.557 78.6626 94.3264 PRESSAVG: 77500 3.65435 24.2763 -46.6753 24.2763 8.79108 54.0836 -46.6753 54.0836 5.91777 GPRESSAVG: 77500 3.46707 25.174 -46.9504 24.4225 10.8996 53.2922 -47.4914 54.8528 4.66559 TIMING: 77500 CPU: 682.955, 0.00870076/step Wall: 682.955, 0.00870076/step, 0.0543797 hours remaining, 3922.410156 MB of memory in use. ENERGY: 77500 1849.2687 10283.1538 6885.7342 82.2723 -67595.9320 -882.6108 0.0000 0.0000 21941.7198 -27436.3939 310.0695 -49378.1138 -27186.1645 308.6563 -259.3205 -229.9272 310135.8432 6.1211 6.3441 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 236.443 211.943 -201.839 211.943 -81.455 147.784 -201.839 147.784 -20.7644 GPRESSURE: 78000 183.795 136.11 -198.264 -29.077 -2.46905 92.4665 -8.02819 247.459 -22.4835 PRESSAVG: 78000 5.55526 -8.32031 -60.6655 -8.32031 3.17119 -0.714528 -60.6655 -0.714528 -8.01423 GPRESSAVG: 78000 5.9388 -7.72265 -63.1968 -8.47247 1.21107 -3.13998 -60.2784 -0.160653 -8.03649 TIMING: 78000 CPU: 687.354, 0.0087996/step Wall: 687.354, 0.0087996/step, 0.0537753 hours remaining, 3922.410156 MB of memory in use. ENERGY: 78000 1900.2051 10323.9392 6854.5557 73.5897 -67988.3206 -569.9092 0.0000 0.0000 21989.1560 -27416.7840 310.7399 -49405.9400 -27162.3692 308.9574 44.7411 52.9476 310840.1529 0.2374 -0.2955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -525.553 -248.671 215.515 -248.671 274.104 12.089 215.515 12.089 314.807 GPRESSURE: 78500 -422.632 -146.243 77.1229 -367.117 335.813 -66.7553 70.7016 -94.8335 202.199 PRESSAVG: 78500 5.54783 10.1527 -12.2938 10.1527 14.9257 -8.59475 -12.2938 -8.59475 7.7098 GPRESSAVG: 78500 5.96534 12.6324 -13.5819 9.72256 15.9156 -8.77226 -13.8673 -8.38269 8.37731 TIMING: 78500 CPU: 691.73, 0.00875053/step Wall: 691.73, 0.00875053/step, 0.0522601 hours remaining, 3922.410156 MB of memory in use. ENERGY: 78500 1831.3368 10373.5649 6876.2942 84.8438 -67638.4249 -715.2798 0.0000 0.0000 21987.9933 -27199.6717 310.7234 -49187.6650 -26984.7672 309.7052 21.1195 38.4601 310715.0768 9.3945 10.0861 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 ============== 693.56 LDB: ============== END OF LOAD BALANCING =============== 693.56 LDB: =============== DONE WITH MIGRATION ================ 693.561 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 693.914 LDB: Largest compute 3201 load 0.040203 is 13.3% of average load 0.301972 LDB: Average compute 0.010260 is 3.4% of average load 0.301972 LDB: TIME 693.916 LOAD: AVG 0.301972 MAX 0.339391 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 693.919 LOAD: AVG 0.301972 MAX 0.339391 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 693.925 LOAD: AVG 0.301972 MAX 0.318547 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 693.928 LDB: =============== DONE WITH MIGRATION ================ 693.93 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 29.9777 93.3375 178.698 93.3375 -31.1656 160.845 178.698 160.845 -652.32 GPRESSURE: 79000 -145.614 86.4757 203.7 313.244 26.4216 218.862 43.6195 -1.80497 -468.484 PRESSAVG: 79000 -10.5895 -34.3441 -10.1907 -34.3441 -13.1967 -32.4095 -10.1907 -32.4095 12.0428 GPRESSAVG: 79000 -10.1555 -35.8766 -10.6346 -33.3516 -13.2934 -31.5712 -9.01788 -32.6512 13.3194 TIMING: 79000 CPU: 696.121, 0.00878294/step Wall: 696.121, 0.00878294/step, 0.0512338 hours remaining, 3922.410156 MB of memory in use. ENERGY: 79000 1866.4875 10290.0741 6855.5616 78.2476 -67923.4468 -550.3973 0.0000 0.0000 22148.2895 -27235.1838 312.9887 -49383.4733 -27047.2985 310.9037 -217.8360 -195.8923 311159.8657 -3.9145 -3.3765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE AT STEP 79500 WRITING COORDINATES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 79500 TO 310 KELVIN. PRESSURE: 79500 407.535 160.4 -140.089 160.4 -627.39 268.297 -140.089 268.297 -294.138 GPRESSURE: 79500 475.067 346.123 -102.359 96.4052 -564.606 291.538 -128.381 131.676 -437.116 PRESSAVG: 79500 -3.39372 -11.9194 11.3902 -11.9194 4.42273 -7.24098 11.3902 -7.24098 -13.3766 GPRESSAVG: 79500 -0.374243 -12.5981 10.6258 -12.5866 4.48334 -8.61382 12.7254 -7.95692 -13.6581 TIMING: 79500 CPU: 700.455, 0.00866841/step Wall: 700.455, 0.00866841/step, 0.0493618 hours remaining, 3922.410156 MB of memory in use. ENERGY: 79500 1864.5230 10261.6057 6850.8618 78.9596 -68010.4209 -471.6715 0.0000 0.0000 22014.2219 -27411.9204 311.0941 -49426.1423 -27082.6223 309.5615 -171.3309 -175.5517 310159.2805 -4.1159 -3.1830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79500 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80000 TO 310 KELVIN. PRESSURE: 80000 -690.745 -265.347 403.521 -265.347 121.628 221.426 403.521 221.426 -574.887 GPRESSURE: 80000 -617.642 -306.146 547.655 -321.092 101.507 156.725 245.141 105.614 -632.247 PRESSAVG: 80000 13.041 -6.63973 18.9954 -6.63973 4.12804 6.02325 18.9954 6.02325 -8.00971 GPRESSAVG: 80000 12.5294 -7.09352 16.2696 -7.75492 3.5469 3.59652 19.4009 7.73049 -7.02494 TIMING: 80000 CPU: 704.833, 0.00875532/step Wall: 704.833, 0.00875532/step, 0.0486407 hours remaining, 3922.410156 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 1866.0573 10343.6213 6900.9226 74.7817 -67574.1329 -657.9881 0.0000 0.0000 22121.0646 -26925.6737 312.6039 -49046.7382 -26625.8745 310.5448 -381.3347 -382.7939 311782.6835 3.0531 3.0171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 707.525 LDB: ============== END OF LOAD BALANCING =============== 707.525 LDB: =============== DONE WITH MIGRATION ================ 707.527 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 707.876 LDB: Largest compute 2960 load 0.041666 is 13.9% of average load 0.300131 LDB: Average compute 0.010244 is 3.4% of average load 0.300131 LDB: TIME 707.879 LOAD: AVG 0.300131 MAX 0.342884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 707.881 LOAD: AVG 0.300131 MAX 0.342884 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 707.886 LOAD: AVG 0.300131 MAX 0.316602 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 707.888 LDB: =============== DONE WITH MIGRATION ================ 707.89 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 -456.776 79.6897 -502.951 79.6897 167.365 -1.87635 -502.951 -1.87635 6.02015 GPRESSURE: 80500 -393.354 114.776 -411.321 -36.9102 24.7486 59.725 -467.055 -14.793 57.2601 PRESSAVG: 80500 5.21418 5.7511 52.9986 5.7511 -25.9484 41.0441 52.9986 41.0441 -8.47813 GPRESSAVG: 80500 5.92252 6.89183 54.1149 6.34873 -25.0077 41.4178 50.7928 41.9074 -8.58059 TIMING: 80500 CPU: 709.207, 0.00874747/step Wall: 709.207, 0.00874747/step, 0.0473821 hours remaining, 3922.410156 MB of memory in use. ENERGY: 80500 1909.3028 10341.8234 6901.8051 75.9688 -67835.4980 -690.4688 0.0000 0.0000 21853.5367 -27443.5301 308.8234 -49297.0668 -27276.1123 310.7278 -94.4633 -103.7817 310739.8357 -9.7374 -9.2219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 723.233 126.687 -6.97146 126.687 315.959 56.5162 -6.97146 56.5162 60.8791 GPRESSURE: 81000 606.639 38.3208 -8.9502 141.764 340.051 118.589 -122.49 -35.7438 93.9985 PRESSAVG: 81000 -0.488943 10.3829 1.15795 10.3829 8.08149 -32.2886 1.15795 -32.2886 3.213 GPRESSAVG: 81000 -0.765453 10.7672 -0.999778 10.5739 8.78177 -30.5065 1.87674 -34.9262 3.54329 TIMING: 81000 CPU: 713.593, 0.00877252/step Wall: 713.593, 0.00877252/step, 0.0462994 hours remaining, 3922.410156 MB of memory in use. ENERGY: 81000 1864.9399 10323.4413 6920.3492 87.1930 -67923.3748 -481.3742 0.0000 0.0000 21904.1668 -27304.6587 309.5388 -49208.8255 -27039.3533 309.0127 366.6907 346.8961 310254.3531 3.6019 3.8532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 104.967 -136.971 -58.2271 -136.971 550.044 50.2715 -58.2271 50.2715 -241.13 GPRESSURE: 81500 107.056 -58.5179 -102.374 -252.397 501.141 -88.1763 -56.5582 247.372 -81.7463 PRESSAVG: 81500 6.81175 -10.9271 50.262 -10.9271 -0.00357384 -33.2509 50.262 -33.2509 -5.41212 GPRESSAVG: 81500 8.03779 -11.2829 50.6103 -9.66685 -1.4485 -34.6505 52.7183 -32.7691 -4.67141 TIMING: 81500 CPU: 717.999, 0.00881166/step Wall: 717.999, 0.00881166/step, 0.0452821 hours remaining, 3922.410156 MB of memory in use. ENERGY: 81500 1835.0938 10426.4457 6868.5005 74.1757 -67915.7785 -562.5602 0.0000 0.0000 21879.8807 -27394.2423 309.1956 -49274.1230 -27214.6763 309.8538 137.9605 175.4837 310641.4232 0.4653 0.6393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 721.588 LDB: ============== END OF LOAD BALANCING =============== 721.588 LDB: =============== DONE WITH MIGRATION ================ 721.591 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 721.944 LDB: Largest compute 2960 load 0.041182 is 13.5% of average load 0.303971 LDB: Average compute 0.010281 is 3.4% of average load 0.303971 LDB: TIME 721.947 LOAD: AVG 0.303971 MAX 0.336735 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 721.949 LOAD: AVG 0.303971 MAX 0.336735 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 721.954 LOAD: AVG 0.303971 MAX 0.320673 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 721.956 LDB: =============== DONE WITH MIGRATION ================ 721.959 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82000 TO 310 KELVIN. PRESSURE: 82000 142.814 -2.89451 -209.884 -2.89451 -41.5443 400.144 -209.884 400.144 -130.188 GPRESSURE: 82000 394.032 -25.6376 -251.828 225.581 -113.02 323.523 -318.757 306.791 -209.548 PRESSAVG: 82000 -17.3774 -26.3248 92.731 -26.3248 1.61548 -31.6351 92.731 -31.6351 5.50783 GPRESSAVG: 82000 -16.1106 -26.7272 91.2769 -26.354 1.44804 -32.2655 91.6293 -30.5421 4.70023 TIMING: 82000 CPU: 722.426, 0.00885502/step Wall: 722.426, 0.00885502/step, 0.0442751 hours remaining, 3922.410156 MB of memory in use. ENERGY: 82000 1897.3038 10550.7187 6942.9113 88.4451 -67795.7051 -669.1973 0.0000 0.0000 21920.3538 -27065.1698 309.7676 -48985.5236 -26869.4320 310.3076 -9.6393 23.8213 309995.9661 -3.4180 -3.3208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 614.659 127.087 45.9431 127.087 209.62 395.134 45.9431 395.134 -46.6369 GPRESSURE: 82500 821.703 42.917 203.089 -38.741 172.879 565.449 -128.491 378.354 -139.223 PRESSAVG: 82500 1.50792 -47.3316 -4.56917 -47.3316 6.54928 37.8432 -4.56917 37.8432 5.27844 GPRESSAVG: 82500 2.42619 -46.7096 -5.07301 -46.8607 7.35165 38.5491 -4.34045 36.6481 5.04457 TIMING: 82500 CPU: 726.812, 0.00877061/step Wall: 726.812, 0.00877061/step, 0.0426349 hours remaining, 3922.410156 MB of memory in use. ENERGY: 82500 1827.6683 10306.4149 6894.9413 81.0555 -67891.5313 -617.6064 0.0000 0.0000 21894.2801 -27504.7775 309.3991 -49399.0576 -27386.7506 310.7100 259.2140 285.1197 310055.3945 4.4452 4.9408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE AT STEP 82500 WRITING COORDINATES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83000 TO 310 KELVIN. PRESSURE: 83000 -37.1008 -327.126 435.752 -327.126 -445.808 -220.002 435.752 -220.002 -29.2058 GPRESSURE: 83000 -84.5033 -132.794 415.928 -196.021 -230.063 -143.175 350.626 -187.65 -85.7799 PRESSAVG: 83000 16.5735 20.953 38.6772 20.953 6.67215 -33.9208 38.6772 -33.9208 15.5562 GPRESSAVG: 83000 15.5361 23.693 40.4433 19.8727 6.86382 -33.3439 38.057 -31.5098 15.5957 TIMING: 83000 CPU: 731.187, 0.00875168/step Wall: 731.187, 0.00875168/step, 0.0413274 hours remaining, 3922.410156 MB of memory in use. ENERGY: 83000 1830.1182 10100.5414 6834.2793 80.3584 -67889.1779 -618.3681 0.0000 0.0000 22097.5753 -27564.6734 312.2720 -49662.2488 -27496.2528 309.6261 -170.7049 -133.4487 310387.6225 12.9339 12.6652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 735.631 LDB: ============== END OF LOAD BALANCING =============== 735.631 LDB: =============== DONE WITH MIGRATION ================ 735.632 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 735.981 LDB: Largest compute 2960 load 0.042957 is 14.2% of average load 0.302278 LDB: Average compute 0.010299 is 3.4% of average load 0.302278 LDB: TIME 735.984 LOAD: AVG 0.302278 MAX 0.326418 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 735.987 LOAD: AVG 0.302278 MAX 0.326418 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 735.989 LOAD: AVG 0.302278 MAX 0.318802 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 735.992 LDB: =============== DONE WITH MIGRATION ================ 735.994 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 -403.091 -38.2949 113.957 -38.2949 -152.052 -70.9722 113.957 -70.9722 -449.02 GPRESSURE: 83500 -415.076 36.3805 96.77 -6.96114 -104.538 26.267 322.202 56.6922 -400.916 PRESSAVG: 83500 -11.2845 25.1788 17.6979 25.1788 -5.12477 -57.6851 17.6979 -57.6851 -8.34708 GPRESSAVG: 83500 -9.58392 23.1907 19.8927 25.335 -6.05881 -57.9888 17.4635 -56.6752 -7.64189 TIMING: 83500 CPU: 735.587, 0.0087992/step Wall: 735.587, 0.0087992/step, 0.0403297 hours remaining, 3922.410156 MB of memory in use. ENERGY: 83500 1865.6889 10183.3740 6877.2523 70.0364 -67697.4798 -804.2895 0.0000 0.0000 22033.0688 -27472.3490 311.3604 -49505.4178 -27271.6800 308.7571 -334.7211 -306.8431 310114.3492 -8.2521 -7.7615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84000 TO 310 KELVIN. PRESSURE: 84000 26.1963 -296.634 129.428 -296.634 -504.853 -47.9356 129.428 -47.9356 -152.394 GPRESSURE: 84000 85.698 -210.492 98.5888 -273.367 -453.654 -11.6609 8.9107 -59.2032 -267.253 PRESSAVG: 84000 -6.53825 -28.7409 88.5185 -28.7409 5.64233 -33.5152 88.5185 -33.5152 -4.98466 GPRESSAVG: 84000 -5.61783 -26.8564 89.693 -29.7437 4.53147 -33.4999 87.6046 -34.6296 -5.66075 TIMING: 84000 CPU: 739.934, 0.00869464/step Wall: 739.934, 0.00869464/step, 0.0386429 hours remaining, 3922.410156 MB of memory in use. ENERGY: 84000 1879.3121 10308.3331 6924.6496 86.0069 -68123.8896 -523.7228 0.0000 0.0000 21827.0163 -27622.2943 308.4486 -49449.3106 -27570.0167 309.7442 -210.3500 -211.7364 310383.7402 -1.9602 -2.2490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 333.777 -72.6487 -163.933 -72.6487 286.538 -95.5089 -163.933 -95.5089 777.851 GPRESSURE: 84500 265.885 -155.386 -99.6502 -16.2312 354.729 -164.019 -204.523 61.5032 801.263 PRESSAVG: 84500 -7.65131 -54.7707 10.7718 -54.7707 13.1126 7.38889 10.7718 7.38889 -21.004 GPRESSAVG: 84500 -7.3566 -57.4938 8.38788 -54.916 15.7726 7.47143 11.4295 8.07244 -22.1577 TIMING: 84500 CPU: 744.311, 0.00875412/step Wall: 744.311, 0.00875412/step, 0.0376914 hours remaining, 3922.410156 MB of memory in use. ENERGY: 84500 1795.0595 10271.4278 6899.8670 80.4885 -68065.3187 -509.4666 0.0000 0.0000 21963.0242 -27564.9182 310.3706 -49527.9425 -27358.6557 308.8284 466.0551 473.9590 310141.0413 -5.1809 -4.5806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 749.603 LDB: ============== END OF LOAD BALANCING =============== 749.603 LDB: =============== DONE WITH MIGRATION ================ 749.605 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 749.951 LDB: Largest compute 122 load 0.040408 is 13.4% of average load 0.302198 LDB: Average compute 0.010248 is 3.4% of average load 0.302198 LDB: TIME 749.955 LOAD: AVG 0.302198 MAX 0.330164 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 749.956 LOAD: AVG 0.302198 MAX 0.330164 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 749.96 LOAD: AVG 0.302198 MAX 0.318796 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 749.962 LDB: =============== DONE WITH MIGRATION ================ 749.965 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 678.909 -184.38 160.577 -184.38 -845.156 -394.321 160.577 -394.321 443.881 GPRESSURE: 85000 646.326 -290.678 353.98 -200.868 -801.242 -375.986 23.3962 -427.538 533.365 PRESSAVG: 85000 12.9143 31.7162 -3.65512 31.7162 8.42239 -18.3694 -3.65512 -18.3694 20.0516 GPRESSAVG: 85000 11.9076 28.186 -1.99267 32.6733 6.91214 -18.23 -5.02356 -18.0747 18.6002 TIMING: 85000 CPU: 748.684, 0.00874582/step Wall: 748.684, 0.00874582/step, 0.0364409 hours remaining, 3922.410156 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 1862.9565 10327.7113 6901.9456 88.4575 -67904.8539 -526.8687 0.0000 0.0000 21823.6897 -27426.9621 308.4016 -49250.6517 -27235.3681 309.8131 92.5447 126.1496 310720.6153 13.7961 12.4733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE AT STEP 85500 WRITING COORDINATES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 85500 TO 310 KELVIN. PRESSURE: 85500 10.9669 103.169 -200.617 103.169 -758.593 -139.592 -200.617 -139.592 -891.815 GPRESSURE: 85500 2.87357 90.0698 -261.27 214.345 -814.28 -86.1144 -42.949 167.903 -798.379 PRESSAVG: 85500 5.63958 -31.0393 21.3096 -31.0393 -11.8309 -32.7588 21.3096 -32.7588 9.04048 GPRESSAVG: 85500 6.49147 -32.2587 20.326 -32.461 -11.8308 -31.6694 19.7825 -34.2083 7.88331 TIMING: 85500 CPU: 753.039, 0.00871016/step Wall: 753.039, 0.00871016/step, 0.0350826 hours remaining, 3922.410156 MB of memory in use. ENERGY: 85500 1927.6356 10459.5963 6880.5242 77.4239 -67478.2523 -840.1098 0.0000 0.0000 21984.7584 -26988.4238 310.6777 -48973.1822 -26828.4536 310.6591 -546.4804 -536.5951 310637.1145 0.9497 0.8480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 663.641 -80.2838 -198.103 -80.2838 387.438 -203.368 -198.103 -203.368 -195.867 GPRESSURE: 86000 627.799 -60.5206 -65.7471 -67.4662 467.021 -57.7181 -208.166 -388.199 -144.678 PRESSAVG: 86000 -8.41325 -29.7786 28.1514 -29.7786 -13.2981 7.50617 28.1514 7.50617 -1.4744 GPRESSAVG: 86000 -8.07081 -28.7428 28.0375 -31.7999 -11.8812 8.95589 26.4866 4.8938 -2.87112 TIMING: 86000 CPU: 757.384, 0.00868867/step Wall: 757.384, 0.00868867/step, 0.0337893 hours remaining, 3922.410156 MB of memory in use. ENERGY: 86000 1882.4841 10330.0145 6942.5652 96.0035 -67592.1846 -631.6808 0.0000 0.0000 22031.1627 -26941.6355 311.3335 -48972.7982 -26706.8731 311.7187 285.0705 316.7139 312134.6980 -7.7286 -7.6077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 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 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 215.519 -186.126 14.9138 -186.126 158.228 6.03633 14.9138 6.03633 206.15 GPRESSURE: 86500 232.305 -383.622 -75.6766 -257.332 318.908 45.056 199.834 -19.8975 89.2704 PRESSAVG: 86500 -2.86397 39.4839 -4.57023 39.4839 -2.53687 -18.7254 -4.57023 -18.7254 3.74294 GPRESSAVG: 86500 -3.54535 39.3017 -5.50328 40.2162 -2.96841 -16.5723 -2.8045 -18.4032 3.77527 TIMING: 86500 CPU: 761.775, 0.0087831/step Wall: 761.775, 0.0087831/step, 0.0329366 hours remaining, 3922.410156 MB of memory in use. ENERGY: 86500 1813.4998 10283.6634 6841.2217 81.2239 -67445.9307 -778.4798 0.0000 0.0000 22150.7023 -27054.0994 313.0228 -49204.8017 -26779.6432 310.2527 193.2990 213.4943 312077.4558 -0.5526 -0.9128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 763.591 LDB: ============== END OF LOAD BALANCING =============== 763.591 LDB: =============== DONE WITH MIGRATION ================ 763.592 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 763.941 LDB: Largest compute 2960 load 0.041150 is 13.7% of average load 0.301185 LDB: Average compute 0.010249 is 3.4% of average load 0.301185 LDB: TIME 763.945 LOAD: AVG 0.301185 MAX 0.327655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 763.947 LOAD: AVG 0.301185 MAX 0.327655 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 763.951 LOAD: AVG 0.301185 MAX 0.317743 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 763.953 LDB: =============== DONE WITH MIGRATION ================ 763.956 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 385.5 -330.846 65.0433 -330.846 -537.221 34.5969 65.0433 34.5969 539.868 GPRESSURE: 87000 268.179 -176.863 4.96629 -137.085 -345.739 208.322 102.871 331.167 526.964 PRESSAVG: 87000 -0.87078 -26.9383 7.17289 -26.9383 7.14247 -53.5737 7.17289 -53.5737 14.7774 GPRESSAVG: 87000 -0.852635 -28.4305 7.10347 -26.2311 6.4402 -53.3028 7.93792 -54.216 15.1522 TIMING: 87000 CPU: 766.168, 0.00878461/step Wall: 766.168, 0.00878461/step, 0.0317222 hours remaining, 3922.410156 MB of memory in use. ENERGY: 87000 1810.9835 10312.4918 6922.7533 92.9123 -67566.6624 -847.3999 0.0000 0.0000 21824.3089 -27450.6127 308.4103 -49274.9215 -27280.3982 310.1352 129.3826 149.8011 311481.2075 7.0164 6.9133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -215.362 631.829 -248.277 631.829 633.137 -551.421 -248.277 -551.421 326.986 GPRESSURE: 87500 -202.921 597.091 -228.538 697.818 609.61 -600.715 -222.948 -324.317 418.594 PRESSAVG: 87500 -11.4113 -18.6793 3.40149 -18.6793 -0.769261 27.1554 3.40149 27.1554 -4.151 GPRESSAVG: 87500 -9.25585 -19.6256 3.01631 -18.7606 -2.34243 27.8509 3.25183 29.0124 -5.31475 TIMING: 87500 CPU: 770.52, 0.00870476/step Wall: 770.52, 0.00870476/step, 0.0302249 hours remaining, 3922.410156 MB of memory in use. ENERGY: 87500 1868.3805 10211.0189 6914.7541 79.0543 -67869.1176 -616.7662 0.0000 0.0000 22095.8813 -27316.7946 312.2481 -49412.6759 -27049.1289 308.9802 248.2535 275.0942 311269.8814 -5.4439 -5.6377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 552.6 255.694 14.6656 255.694 -75.7791 -61.2878 14.6656 -61.2878 219.532 GPRESSURE: 88000 575.406 104.217 -11.4103 314.62 66.6115 -191.541 -91.0467 -8.50467 134.997 PRESSAVG: 88000 8.84769 50.6601 22.0116 50.6601 4.67974 -15.5399 22.0116 -15.5399 1.71884 GPRESSAVG: 88000 9.56573 50.4265 18.7131 52.5671 5.73423 -13.8561 25.5755 -13.0516 0.0211043 TIMING: 88000 CPU: 775.036, 0.0090327/step Wall: 775.036, 0.0090327/step, 0.030109 hours remaining, 3922.410156 MB of memory in use. ENERGY: 88000 1828.1271 10338.2520 6839.4789 94.1441 -67798.8758 -700.7913 0.0000 0.0000 22009.2028 -27390.4621 311.0232 -49399.6649 -27223.7977 310.3393 232.1175 259.0050 310020.8603 5.0821 5.1070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 777.721 LDB: ============== END OF LOAD BALANCING =============== 777.721 LDB: =============== DONE WITH MIGRATION ================ 777.722 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 778.069 LDB: Largest compute 122 load 0.040848 is 13.5% of average load 0.301884 LDB: Average compute 0.010310 is 3.4% of average load 0.301884 LDB: TIME 778.072 LOAD: AVG 0.301884 MAX 0.331755 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 778.075 LOAD: AVG 0.301884 MAX 0.331755 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 778.079 LOAD: AVG 0.301884 MAX 0.318473 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 778.081 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 778.085 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 -769.154 362.015 -91.9083 362.015 -348.85 -34.7775 -91.9083 -34.7775 -244.709 GPRESSURE: 88500 -629.005 391.246 -67.2471 199.784 -412.691 45.5989 -215.347 145.539 -249.638 PRESSAVG: 88500 -0.629009 34.5739 18.271 34.5739 7.43103 24.9136 18.271 24.9136 0.374257 GPRESSAVG: 88500 -0.779659 38.3886 16.6345 32.2347 6.78788 25.1151 20.5328 22.4232 0.640642 TIMING: 88500 CPU: 779.439, 0.00880633/step Wall: 779.439, 0.00880633/step, 0.0281313 hours remaining, 3922.410156 MB of memory in use. ENERGY: 88500 1889.1640 10409.2826 6856.0521 83.7839 -67872.9558 -703.8699 0.0000 0.0000 21986.2575 -27352.2856 310.6989 -49338.5431 -27123.4060 309.4632 -454.2376 -430.4446 310188.2225 2.3921 2.2163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88500 WRITING COORDINATES TO DCD FILE AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89000 TO 310 KELVIN. PRESSURE: 89000 -229.67 -119.242 -121.66 -119.242 -574.354 117.697 -121.66 117.697 -148.577 GPRESSURE: 89000 -183.507 -169.686 -205.099 142.544 -402.761 157.645 -9.26706 224.287 -267.651 PRESSAVG: 89000 15.8531 8.91424 16.0884 8.91424 -9.50887 52.6789 16.0884 52.6789 -4.49897 GPRESSAVG: 89000 16.7772 10.8437 16.454 8.73807 -8.34738 53.412 17.508 52.6649 -4.00229 TIMING: 89000 CPU: 783.859, 0.00883934/step Wall: 783.859, 0.00883934/step, 0.0270091 hours remaining, 3922.410156 MB of memory in use. ENERGY: 89000 1930.6138 10358.3735 6849.3201 76.0757 -67435.2586 -947.1324 0.0000 0.0000 21728.7689 -27439.2390 307.0602 -49168.0079 -27247.0817 310.5029 -317.5337 -284.6395 310871.8666 0.6151 1.4759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 -50.4353 -189.726 -112.243 -189.726 39.7504 99.1134 -112.243 99.1134 -495.824 GPRESSURE: 89500 -249.801 -249.429 -129.327 -54.0189 60.7639 116.369 -41.5421 379.273 -245.364 PRESSAVG: 89500 7.92014 -3.50773 -13.3419 -3.50773 -3.69492 -0.9369 -13.3419 -0.9369 21.4149 GPRESSAVG: 89500 7.354 -3.49538 -11.9656 -1.99487 -5.74026 -1.13882 -15.1454 -0.443314 23.0969 TIMING: 89500 CPU: 788.263, 0.00880755/step Wall: 788.263, 0.00880755/step, 0.0256887 hours remaining, 3922.410156 MB of memory in use. ENERGY: 89500 1846.3448 10441.4642 6945.4532 86.7596 -67804.4823 -730.6675 0.0000 0.0000 21886.3462 -27328.7817 309.2870 -49215.1279 -27255.4642 310.0918 -168.8364 -144.8004 309369.8290 8.5467 8.2369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 791.835 LDB: ============== END OF LOAD BALANCING =============== 791.835 LDB: =============== DONE WITH MIGRATION ================ 791.836 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 792.19 LDB: Largest compute 2926 load 0.041752 is 13.7% of average load 0.304738 LDB: Average compute 0.010311 is 3.4% of average load 0.304738 LDB: TIME 792.193 LOAD: AVG 0.304738 MAX 0.338314 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 792.196 LOAD: AVG 0.304738 MAX 0.338314 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 792.199 LOAD: AVG 0.304738 MAX 0.321377 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 792.201 LDB: =============== DONE WITH MIGRATION ================ 792.204 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 -343.925 -5.80826 317.678 -5.80826 -129.308 -124.442 317.678 -124.442 -1050.36 GPRESSURE: 90000 -359.302 118.692 260.761 -70.3979 -24.9272 -41.1707 335.553 -61.9804 -1117.97 PRESSAVG: 90000 -4.21538 -14.2091 -13.7876 -14.2091 1.15759 -5.15216 -13.7876 -5.15216 -14.4263 GPRESSAVG: 90000 -4.70592 -14.9742 -14.7714 -15.889 1.52594 -4.8746 -12.3618 -5.50483 -13.3339 TIMING: 90000 CPU: 792.656, 0.00878722/step Wall: 792.656, 0.00878722/step, 0.024409 hours remaining, 3922.410156 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 1901.1315 10444.0759 6869.1459 82.7024 -67717.6557 -684.0610 0.0000 0.0000 21869.7347 -27234.9263 309.0523 -49104.6610 -26964.6203 310.2951 -507.8652 -500.7338 310428.0419 -5.8280 -5.5046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 -131.671 -120.352 121.512 -120.352 194.659 -85.033 121.512 -85.033 27.9911 GPRESSURE: 90500 -22.7133 -195.996 238.931 -45.3469 39.4774 -140.641 215.397 -81.243 124.429 PRESSAVG: 90500 1.74899 -6.91321 -1.3455 -6.91321 1.36987 -0.461071 -1.3455 -0.461071 -4.93884 GPRESSAVG: 90500 3.62564 -9.34801 -0.771664 -5.54103 0.623345 -2.4687 -3.83859 -0.334342 -7.30755 TIMING: 90500 CPU: 797.028, 0.00874235/step Wall: 797.028, 0.00874235/step, 0.0230701 hours remaining, 3922.410156 MB of memory in use. ENERGY: 90500 1863.7097 10501.0008 6881.3533 76.7906 -67953.9661 -582.0890 0.0000 0.0000 22018.8827 -27194.3180 311.1599 -49213.2007 -27048.3764 311.1731 30.3263 47.0643 310266.1949 -0.6067 -1.0195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 407.422 96.8088 61.0897 96.8088 79.4143 -78.5049 61.0897 -78.5049 197.34 GPRESSURE: 91000 536.153 205.402 87.5712 -138.49 93.1071 33.3765 -98.1174 -240.607 137.761 PRESSAVG: 91000 7.21423 0.651833 4.07574 0.651833 7.12587 59.2961 4.07574 59.2961 6.74002 GPRESSAVG: 91000 6.27676 1.37356 5.84805 -1.1524 7.97627 60.8399 1.21701 58.7172 9.2631 TIMING: 91000 CPU: 801.463, 0.00886991/step Wall: 801.463, 0.00886991/step, 0.0221748 hours remaining, 3922.410156 MB of memory in use. ENERGY: 91000 1831.8032 10564.2944 6833.9416 85.8277 -67619.4196 -781.5383 0.0000 0.0000 21861.2166 -27223.8744 308.9319 -49085.0910 -27079.6361 310.6914 228.0588 255.6736 311049.1279 7.0267 7.8387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 805.93 LDB: ============== END OF LOAD BALANCING =============== 805.93 LDB: =============== DONE WITH MIGRATION ================ 805.931 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 806.286 LDB: Largest compute 3201 load 0.041011 is 13.5% of average load 0.302877 LDB: Average compute 0.010302 is 3.4% of average load 0.302877 LDB: TIME 806.288 LOAD: AVG 0.302877 MAX 0.336223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 806.291 LOAD: AVG 0.302877 MAX 0.336223 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 806.295 LOAD: AVG 0.302877 MAX 0.319372 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 806.298 LDB: =============== DONE WITH MIGRATION ================ 806.301 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 -254.126 252.308 -82.8136 252.308 -856.9 -16.1284 -82.8136 -16.1284 52.7453 GPRESSURE: 91500 -184.703 250.888 -194.094 309.902 -587.701 -1.74284 -111.842 257.896 -212.171 PRESSAVG: 91500 11.7274 84.8124 108.943 84.8124 0.374378 11.4674 108.943 11.4674 -0.243054 GPRESSAVG: 91500 10.8018 85.0925 106.859 83.5732 2.22404 10.6677 110.083 10.827 -0.925366 TIMING: 91500 CPU: 805.896, 0.00886738/step Wall: 805.896, 0.00886738/step, 0.0209369 hours remaining, 3922.410156 MB of memory in use. ENERGY: 91500 1892.0568 10366.6796 6904.3978 80.3395 -67761.0112 -661.5942 0.0000 0.0000 21979.0572 -27200.0744 310.5972 -49179.1316 -26965.8418 310.1471 -352.7601 -328.1916 311273.7557 3.9529 4.0335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 457.197 28.2836 -327.466 28.2836 -406.711 -444.99 -327.466 -444.99 27.9262 GPRESSURE: 92000 380.6 -268.688 -370.136 144.178 -433.8 -549.109 -253.179 -304.052 132.612 PRESSAVG: 92000 11.1869 58.1713 1.19487 58.1713 -12.2957 12.746 1.19487 12.746 -8.75137 GPRESSAVG: 92000 10.3266 56.1643 0.187176 57.5721 -11.8316 11.282 1.38032 12.475 -9.38351 TIMING: 92000 CPU: 810.208, 0.00862253/step Wall: 810.208, 0.00862253/step, 0.0191612 hours remaining, 3922.410156 MB of memory in use. ENERGY: 92000 1848.4713 10399.8574 6859.6223 83.6125 -67858.0317 -732.2584 0.0000 0.0000 21904.7802 -27493.9465 309.5475 -49398.7267 -27349.7199 309.9589 26.1375 26.4707 311061.3383 -3.2867 -3.6295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 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 92500 TO 310 KELVIN. PRESSURE: 92500 -263.525 247.665 -297.065 247.665 -118.967 -94.1706 -297.065 -94.1706 204.625 GPRESSURE: 92500 -277.769 18.4768 -268.366 297.794 -106.514 -29.8641 -275.423 166.984 336.463 PRESSAVG: 92500 4.49152 -33.5937 -29.3526 -33.5937 -2.71674 -58.0681 -29.3526 -58.0681 14.1141 GPRESSAVG: 92500 5.50522 -33.8428 -28.0145 -34.427 -1.71202 -57.6474 -29.7019 -56.8105 16.4877 TIMING: 92500 CPU: 814.63, 0.00884576/step Wall: 814.63, 0.00884576/step, 0.0184287 hours remaining, 3922.410156 MB of memory in use. ENERGY: 92500 1870.6676 10235.7429 6822.5945 87.1862 -67797.9290 -713.1569 0.0000 0.0000 22103.9213 -27390.9733 312.3617 -49494.8947 -27109.6504 308.8018 -59.2889 -15.9401 309470.3623 5.2963 6.7603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 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 LDB: ============= START OF LOAD BALANCING ============== 819.936 LDB: ============== END OF LOAD BALANCING =============== 819.936 LDB: =============== DONE WITH MIGRATION ================ 819.937 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 820.286 LDB: Largest compute 122 load 0.042223 is 13.9% of average load 0.303330 LDB: Average compute 0.010252 is 3.4% of average load 0.303330 LDB: TIME 820.288 LOAD: AVG 0.30333 MAX 0.336141 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 820.291 LOAD: AVG 0.30333 MAX 0.336141 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 820.295 LOAD: AVG 0.30333 MAX 0.319964 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 820.298 LDB: =============== DONE WITH MIGRATION ================ 820.3 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 REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 538.371 6.60699 495.972 6.60699 290.635 -355.519 495.972 -355.519 847.461 GPRESSURE: 93000 616.616 -52.1516 326.458 35.1222 267.334 -411.654 504.367 -156.469 775.044 PRESSAVG: 93000 -5.40215 15.566 -30.2559 15.566 18.4048 17.4024 -30.2559 17.4024 6.20132 GPRESSAVG: 93000 -5.80222 16.7723 -30.0472 16.647 18.8124 17.079 -28.6709 16.8853 6.50892 TIMING: 93000 CPU: 819.023, 0.00878575/step Wall: 819.023, 0.00878574/step, 0.0170834 hours remaining, 3922.410156 MB of memory in use. ENERGY: 93000 1820.8252 10235.9863 6887.1397 85.3514 -67922.6344 -523.8698 0.0000 0.0000 21917.5875 -27499.6140 309.7285 -49417.2015 -27345.1080 310.1117 558.8222 552.9983 310807.7306 6.4013 6.5064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 497.909 -476.602 -504.854 -476.602 -449.051 319.18 -504.854 319.18 -354.786 GPRESSURE: 93500 424.443 -255.638 -439.745 -398.591 -352.247 218.04 -364.111 354.822 -404.296 PRESSAVG: 93500 -5.64368 -12.5474 2.32931 -12.5474 3.87755 -15.6193 2.32931 -15.6193 -16.1304 GPRESSAVG: 93500 -6.23535 -12.9311 0.713079 -10.9283 5.94933 -13.947 3.04188 -16.319 -17.4793 TIMING: 93500 CPU: 823.407, 0.00876829/step Wall: 823.407, 0.00876829/step, 0.0158316 hours remaining, 3922.410156 MB of memory in use. ENERGY: 93500 1896.8738 10341.5484 6879.2257 79.3091 -67998.1329 -557.1824 0.0000 0.0000 21966.7091 -27391.6492 310.4227 -49358.3583 -27207.0740 308.6222 -101.9762 -110.7001 310989.1180 -5.9655 -5.9218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 -323.525 -4.08944 271.187 -4.08944 777.482 117.13 271.187 117.13 -241.116 GPRESSURE: 94000 -84.2762 79.6481 282.672 -18.3358 731.017 -4.82776 38.5751 -45.7904 -325.343 PRESSAVG: 94000 8.54693 -8.94048 33.7995 -8.94048 9.63952 -34.2239 33.7995 -34.2239 2.2491 GPRESSAVG: 94000 7.75469 -8.15876 33.6687 -11.5532 10.4363 -35.3812 32.9138 -35.7904 5.37282 TIMING: 94000 CPU: 827.792, 0.00876946/step Wall: 827.792, 0.00876947/step, 0.0146158 hours remaining, 3922.410156 MB of memory in use. ENERGY: 94000 1864.1084 10423.0486 6817.1200 75.4696 -67735.5258 -507.6013 0.0000 0.0000 22025.9066 -27037.4739 311.2592 -49063.3805 -26818.3055 309.6249 70.9472 107.1326 311987.3797 6.8118 7.8546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -358.465 -41.681 -58.8543 -41.681 175.939 -377.149 -58.8543 -377.149 -451.267 GPRESSURE: 94500 -365.702 99.1424 -174.406 -167.048 190.442 -538.405 -110.741 -267.814 -371.077 PRESSAVG: 94500 -3.77777 -27.1656 36.1193 -27.1656 -5.99761 37.571 36.1193 37.571 9.02939 GPRESSAVG: 94500 -2.37356 -28.1873 33.6219 -26.7446 -6.72906 37.226 35.6106 38.5179 8.01516 TIMING: 94500 CPU: 832.189, 0.00879408/step Wall: 832.189, 0.00879408/step, 0.0134354 hours remaining, 3922.410156 MB of memory in use. ENERGY: 94500 1862.1381 10453.4089 6895.8214 73.1150 -67680.8190 -610.8425 0.0000 0.0000 21692.2598 -27314.9183 306.5443 -49007.1781 -27367.7663 311.0610 -211.2644 -182.1124 310808.3587 -0.2487 -0.3625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 834.006 LDB: ============== END OF LOAD BALANCING =============== 834.006 LDB: =============== DONE WITH MIGRATION ================ 834.008 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 834.354 LDB: Largest compute 2960 load 0.043519 is 14.4% of average load 0.302181 LDB: Average compute 0.010285 is 3.4% of average load 0.302181 LDB: TIME 834.357 LOAD: AVG 0.302181 MAX 0.332634 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 834.359 LOAD: AVG 0.302181 MAX 0.332634 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 834.364 LOAD: AVG 0.302181 MAX 0.318801 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 834.367 LDB: =============== DONE WITH MIGRATION ================ 834.369 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 223.402 276.625 39.0491 276.625 -537.564 22.2743 39.0491 22.2743 -77.92 GPRESSURE: 95000 279.931 286.535 -52.4286 115.056 -483.603 -98.3152 -121.939 179.085 -106.342 PRESSAVG: 95000 -1.89848 -1.32538 -11.905 -1.32538 4.0291 -0.570237 -11.905 -0.570237 -4.85832 GPRESSAVG: 95000 -3.60747 0.997634 -12.272 -1.84257 4.48998 -0.844637 -11.4105 -1.04939 -4.49492 TIMING: 95000 CPU: 836.575, 0.00877173/step Wall: 836.575, 0.00877173/step, 0.012183 hours remaining, 3922.410156 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 1852.7303 10314.6328 6877.4560 84.0484 -67585.4956 -687.1918 0.0000 0.0000 21936.1342 -27207.6858 309.9906 -49143.8199 -26984.6248 309.9836 -130.6939 -103.3381 311021.8466 -0.9092 -1.2041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE AT STEP 95500 WRITING COORDINATES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 95500 TO 310 KELVIN. PRESSURE: 95500 712.063 -222.842 121.994 -222.842 -274.683 230.868 121.994 230.868 131.069 GPRESSURE: 95500 692.521 -93.979 140.925 -382.873 -126.091 86.3636 79.5262 361.524 147.973 PRESSAVG: 95500 1.64279 54.8779 24.6338 54.8779 8.08254 4.71305 24.6338 4.71305 8.58649 GPRESSAVG: 95500 3.12821 56.6096 24.5332 53.9607 6.90924 5.84066 25.2043 4.34057 7.88026 TIMING: 95500 CPU: 841.02, 0.00888878/step Wall: 841.02, 0.00888878/step, 0.011111 hours remaining, 3922.410156 MB of memory in use. ENERGY: 95500 1846.8305 10341.3289 6893.4819 80.4149 -67635.3453 -601.5498 0.0000 0.0000 22060.6163 -27014.2226 311.7497 -49074.8389 -26724.4911 309.9348 189.4832 238.1346 310766.2699 6.1039 5.9726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95500 WRITING COORDINATES TO DCD FILE AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96000 TO 310 KELVIN. PRESSURE: 96000 432.88 -211.727 -19.0218 -211.727 -222.573 -85.6352 -19.0218 -85.6352 -517.389 GPRESSURE: 96000 382.205 -126.568 12.1102 -167.606 -84.5286 -102.247 -68.0571 -143.11 -523.195 PRESSAVG: 96000 24.2426 15.5948 26.3025 15.5948 14.3895 44.6341 26.3025 44.6341 -15.2093 GPRESSAVG: 96000 24.5696 16.109 22.3193 13.217 15.3779 46.3547 28.7646 43.9146 -13.1612 TIMING: 96000 CPU: 845.398, 0.00875759/step Wall: 845.398, 0.00875759/step, 0.00973066 hours remaining, 3922.410156 MB of memory in use. ENERGY: 96000 1911.0392 10433.4773 6936.6238 81.1981 -67383.9379 -693.5136 0.0000 0.0000 21850.0612 -26865.0520 308.7742 -48715.1131 -26676.4062 312.4677 -102.3605 -75.1728 310728.5669 7.8076 8.9288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 848.084 LDB: ============== END OF LOAD BALANCING =============== 848.085 LDB: =============== DONE WITH MIGRATION ================ 848.086 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 848.442 LDB: Largest compute 122 load 0.042826 is 14.1% of average load 0.303008 LDB: Average compute 0.010279 is 3.4% of average load 0.303008 LDB: TIME 848.445 LOAD: AVG 0.303008 MAX 0.339385 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 848.447 LOAD: AVG 0.303008 MAX 0.339385 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 848.452 LOAD: AVG 0.303008 MAX 0.319551 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 848.455 LDB: =============== DONE WITH MIGRATION ================ 848.457 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 96500 WRITING COORDINATES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 96500 TO 310 KELVIN. PRESSURE: 96500 293.175 54.2337 -226.308 54.2337 26.0547 -170.439 -226.308 -170.439 -232.766 GPRESSURE: 96500 403.043 -1.83516 -23.8058 151.93 48.4266 -145.523 -315.675 -243.12 -360.931 PRESSAVG: 96500 -14.4706 24.8916 -59.3609 24.8916 0.0548294 59.3967 -59.3609 59.3967 18.9093 GPRESSAVG: 96500 -14.6009 26.9821 -60.7293 23.3246 2.1184 60.1253 -60.6796 58.971 18.0998 TIMING: 96500 CPU: 849.799, 0.0088018/step Wall: 849.799, 0.0088018/step, 0.00855731 hours remaining, 3922.410156 MB of memory in use. ENERGY: 96500 1872.6598 10385.7595 6786.2252 82.4416 -67718.3938 -599.1765 0.0000 0.0000 22036.8869 -27153.5973 311.4144 -49190.4842 -26912.2331 310.5372 28.8214 30.1795 310906.0060 1.4978 1.8724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96500 WRITING COORDINATES TO DCD FILE AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97000 TO 310 KELVIN. PRESSURE: 97000 313.944 48.893 43.596 48.893 -121.14 440.657 43.596 440.657 -334.194 GPRESSURE: 97000 433.343 -4.67605 -90.7408 150.742 -198.918 325.836 266.854 517.921 -335.428 PRESSAVG: 97000 -1.65078 -17.1919 -77.8935 -17.1919 -2.61437 39.3064 -77.8935 39.3064 -5.00539 GPRESSAVG: 97000 -1.64518 -14.1179 -79.1454 -17.5978 -1.99038 39.2342 -76.5753 40.372 -4.78744 TIMING: 97000 CPU: 854.18, 0.00876226/step Wall: 854.18, 0.00876226/step, 0.00730188 hours remaining, 3922.410156 MB of memory in use. ENERGY: 97000 1809.2739 10267.4175 6851.8166 82.9175 -67651.5818 -631.8775 0.0000 0.0000 21854.5081 -27417.5256 308.8371 -49272.0338 -27302.6960 310.6392 -47.1301 -33.6675 311854.3848 -3.0902 -2.8077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE AT STEP 97500 WRITING COORDINATES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 97500 TO 310 KELVIN. PRESSURE: 97500 528.332 389.759 -260.692 389.759 -471.214 149.938 -260.692 149.938 301.512 GPRESSURE: 97500 370.28 324.35 -284.071 288.839 -263.224 177.838 -334.943 75.3983 370.097 PRESSAVG: 97500 10.4885 -27.7072 -92.5106 -27.7072 -2.82291 55.4416 -92.5106 55.4416 -8.0976 GPRESSAVG: 97500 9.53954 -29.3842 -92.3215 -28.1956 -2.16097 56.243 -93.6564 55.7305 -7.67131 TIMING: 97500 CPU: 858.528, 0.00869456/step Wall: 858.528, 0.00869456/step, 0.00603789 hours remaining, 3922.410156 MB of memory in use. ENERGY: 97500 1834.6969 10352.9055 6830.9060 77.6533 -67786.2987 -470.8195 0.0000 0.0000 21820.6664 -27340.2900 308.3589 -49160.9565 -27220.1011 309.1386 119.5430 159.0509 312235.1707 -0.1440 -0.0976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 862.081 LDB: ============== END OF LOAD BALANCING =============== 862.081 LDB: =============== DONE WITH MIGRATION ================ 862.082 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 862.427 LDB: Largest compute 119 load 0.039941 is 13.4% of average load 0.298808 LDB: Average compute 0.010224 is 3.4% of average load 0.298808 LDB: TIME 862.431 LOAD: AVG 0.298808 MAX 0.329214 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 862.432 LOAD: AVG 0.298808 MAX 0.329214 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 862.436 LOAD: AVG 0.298808 MAX 0.315244 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 862.438 LDB: =============== DONE WITH MIGRATION ================ 862.441 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 1033 -298.599 96.9966 -298.599 772.513 -68.5449 96.9966 -68.5449 -279.708 GPRESSURE: 98000 892.482 -77.048 53.6526 -345.55 776.424 -145.235 261.562 -212.978 -77.2875 PRESSAVG: 98000 9.07658 -59.8817 -107.112 -59.8817 -4.17943 60.6707 -107.112 60.6707 22.2287 GPRESSAVG: 98000 9.80971 -59.0326 -108.226 -62.2164 -6.67721 60.1839 -107.327 59.547 22.0921 TIMING: 98000 CPU: 862.887, 0.0087184/step Wall: 862.887, 0.0087184/step, 0.00484356 hours remaining, 3922.410156 MB of memory in use. ENERGY: 98000 1858.0284 10398.4433 6846.8852 86.3398 -67929.1709 -415.9093 0.0000 0.0000 21733.2004 -27422.1831 307.1228 -49155.3835 -27301.9582 310.0601 508.6020 530.5395 312325.8911 9.0419 8.4082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 31.4933 461.722 -73.9841 461.722 -67.1318 -9.27347 -73.9841 -9.27347 413.134 GPRESSURE: 98500 49.7156 375.372 -44.2818 139.806 48.7428 27.185 39.3264 -102.363 402.731 PRESSAVG: 98500 -2.3193 -28.9309 -27.8284 -28.9309 2.08971 23.4359 -27.8284 23.4359 22.2556 GPRESSAVG: 98500 -2.89108 -32.1952 -27.0057 -29.9592 4.73053 24.7965 -28.7559 21.6047 20.2906 TIMING: 98500 CPU: 867.215, 0.00865703/step Wall: 867.215, 0.00865703/step, 0.0036071 hours remaining, 3922.410156 MB of memory in use. ENERGY: 98500 1896.6574 10290.9260 6800.7843 79.6827 -67897.3046 -413.0563 0.0000 0.0000 21864.3867 -27377.9239 308.9767 -49242.3106 -27230.1571 309.8190 125.8320 167.0633 311257.2819 7.3420 7.3767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 1023.72 53.6777 -161.396 53.6777 744.069 -46.9844 -161.396 -46.9844 734.875 GPRESSURE: 99000 1066.09 -105.417 -300.142 55.5291 674.809 25.7965 -2.81429 -212.838 858.139 PRESSAVG: 99000 7.06229 -15.0862 -5.65806 -15.0862 -10.1925 35.9981 -5.65806 35.9981 3.93403 GPRESSAVG: 99000 5.84178 -12.3163 -3.70803 -15.4152 -8.67916 35.9134 -6.3931 38.6002 4.59842 TIMING: 99000 CPU: 871.583, 0.00873515/step Wall: 871.583, 0.00873515/step, 0.00242643 hours remaining, 3922.410156 MB of memory in use. ENERGY: 99000 1944.1566 10376.3347 6795.4484 81.1568 -67769.0872 -533.6543 0.0000 0.0000 21919.5174 -27186.1276 309.7558 -49105.6450 -27026.3682 309.1742 834.2220 866.3453 310920.5708 0.2680 0.5870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 876.011 LDB: ============== END OF LOAD BALANCING =============== 876.011 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 876.013 LDB: ============= START OF LOAD BALANCING ============== 876.36 LDB: Largest compute 140 load 0.041451 is 13.7% of average load 0.301894 LDB: Average compute 0.010273 is 3.4% of average load 0.301894 LDB: TIME 876.363 LOAD: AVG 0.301894 MAX 0.328513 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3922.41 MB LDB: TIME 876.365 LOAD: AVG 0.301894 MAX 0.328513 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: TIME 876.369 LOAD: AVG 0.301894 MAX 0.318373 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3922.41 MB LDB: ============== END OF LOAD BALANCING =============== 876.373 LDB: =============== DONE WITH MIGRATION ================ 876.375 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 6.01603 -81.6995 153.966 -81.6995 34.1094 331.393 153.966 331.393 -285.69 GPRESSURE: 99500 -144.512 -201.579 109.203 -10.1491 48.4925 170.41 -43.5782 37.9355 -117.774 PRESSAVG: 99500 6.90016 -53.2831 29.5971 -53.2831 2.31105 43.4739 29.5971 43.4739 17.7695 GPRESSAVG: 99500 6.23036 -52.0929 29.843 -53.5399 4.02442 43.2709 30.7944 42.4671 15.877 TIMING: 99500 CPU: 875.962, 0.00875919/step Wall: 875.962, 0.00875919/step, 0.00121655 hours remaining, 3922.410156 MB of memory in use. ENERGY: 99500 1873.9244 10422.2206 6884.2785 80.2326 -67811.6108 -661.1439 0.0000 0.0000 21968.4750 -27243.6235 310.4476 -49212.0985 -27099.0012 310.7339 -81.8549 -71.2644 311481.5112 8.9936 8.7106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 394.477 -324.137 313.094 -324.137 558.118 -237.429 313.094 -237.429 1165.67 GPRESSURE: 100000 466.036 -308.683 348.473 -326.482 544.879 -216.094 70.0273 -218.165 1130.34 PRESSAVG: 100000 -4.44369 -8.26567 55.5704 -8.26567 -4.94322 70.7342 55.5704 70.7342 -4.49357 GPRESSAVG: 100000 -4.33779 -8.58271 57.5804 -9.76873 -4.57396 72.8574 54.8677 69.7256 -5.57871 TIMING: 100000 CPU: 880.299, 0.00867327/step Wall: 880.299, 0.00867327/step, 0 hours remaining, 3922.410156 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 1853.8939 10469.3887 6892.8967 80.6892 -67961.1326 -442.9097 0.0000 0.0000 21972.1835 -27134.9903 310.5000 -49107.1738 -27015.3062 310.5816 706.0891 713.7505 310482.6102 -4.6268 -4.8302 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: 882.225159 CPUTime: 882.225159 Memory: 3922.410156 MB End of program Application 5737870 resources: utime ~112492s, stime ~499s, Rss ~44932, inblocks ~110530, outblocks ~942295