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 nid01153 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0792129 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil1.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_proD TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE mini.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 79.217 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 equil1.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil1.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil1 Info: RESTART FILENAME equil1 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 0 0 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1400586911 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB mini.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: 1.08234 Info: TIME FOR READING PDB FILE: 0.108325 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71208 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 0.951276 g/cm^3 Info: ATOM DENSITY = 0.0980019 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 21.3507 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.0015111 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.191524 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.00046587 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000202179 s, 3322.03 MB of memory in use Info: PATCH GRID IS 7 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.0390561 -0.0174682 0.0240828 Info: LARGEST PATCH (50) HAS 445 ATOMS Info: Startup phase 4 took 0.0227299 s, 3327.47 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 0.007061 s, 3327.47 MB of memory in use Info: Startup phase 6 took 0.00523806 s, 3327.47 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0108061 s, 3327.47 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 0.00977898 s, 3327.47 MB of memory in use Info: Startup phase 9 took 0.00029397 s, 3327.47 MB of memory in use Info: Startup phase 10 took 8.29697e-05 s, 3327.47 MB of memory in use Info: Finished startup at 21.6004 s, 3327.47 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -1529.66 -34.2281 -77.9766 -34.2281 -1577.94 -104.323 -77.9766 -104.323 -504.536 GPRESSURE: 0 -1298.6 -61.9703 -72.7676 -61.0189 -1293.41 -36.8794 -71.9297 -47.1781 -908.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 173.6078 2135.7035 5533.0384 9.2129 -83393.7504 2287.3668 0.0000 0.0000 21885.3430 -51369.4780 309.3250 -73254.8210 -51365.4275 309.3250 -1204.0446 -1166.7089 329585.6008 -1204.0446 -1166.7089 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 21.7214 LDB: ============== END OF LOAD BALANCING =============== 21.7217 LDB: =============== DONE WITH MIGRATION ================ 21.7227 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22.1484 LDB: Largest compute 806 load 0.097983 is 43.4% of average load 0.225993 LDB: Average compute 0.009225 is 4.1% of average load 0.225993 LDB: Partitioning computes with target load 0.022599 LDB: Partitioning compute 103 with load 0.054155 by 3 LDB: Partitioning compute 586 with load 0.073037 by 4 LDB: Partitioning compute 600 with load 0.030181 by 2 LDB: Partitioning compute 159 with load 0.057446 by 3 LDB: Partitioning compute 1818 with load 0.078598 by 4 LDB: Partitioning compute 1822 with load 0.027402 by 2 LDB: Partitioning compute 1832 with load 0.026611 by 2 LDB: Partitioning compute 152 with load 0.052033 by 3 LDB: Partitioning compute 1664 with load 0.078055 by 4 LDB: Partitioning compute 1668 with load 0.023195 by 2 LDB: Partitioning compute 116 with load 0.048824 by 3 LDB: Partitioning compute 872 with load 0.084631 by 4 LDB: Partitioning compute 876 with load 0.023594 by 2 LDB: Partitioning compute 886 with load 0.023694 by 2 LDB: Partitioning compute 117 with load 0.052938 by 3 LDB: Partitioning compute 894 with load 0.074411 by 4 LDB: Partitioning compute 898 with load 0.024359 by 2 LDB: Partitioning compute 96 with load 0.058534 by 3 LDB: Partitioning compute 432 with load 0.089781 by 4 LDB: Partitioning compute 436 with load 0.028283 by 2 LDB: Partitioning compute 446 with load 0.033514 by 2 LDB: Partitioning compute 102 with load 0.054435 by 3 LDB: Partitioning compute 564 with load 0.088946 by 4 LDB: Partitioning compute 578 with load 0.032633 by 2 LDB: Partitioning compute 104 with load 0.044654 by 2 LDB: Partitioning compute 608 with load 0.060985 by 3 LDB: Partitioning compute 622 with load 0.026672 by 2 LDB: Partitioning compute 139 with load 0.049015 by 3 LDB: Partitioning compute 1378 with load 0.074509 by 4 LDB: Partitioning compute 1392 with load 0.027327 by 2 LDB: Partitioning compute 165 with load 0.055275 by 3 LDB: Partitioning compute 1950 with load 0.078307 by 4 LDB: Partitioning compute 1964 with load 0.023800 by 2 LDB: Partitioning compute 138 with load 0.056483 by 3 LDB: Partitioning compute 1356 with load 0.087991 by 4 LDB: Partitioning compute 1360 with load 0.027275 by 2 LDB: Partitioning compute 1370 with load 0.034552 by 2 LDB: Partitioning compute 89 with load 0.052332 by 3 LDB: Partitioning compute 278 with load 0.073407 by 4 LDB: Partitioning compute 282 with load 0.025170 by 2 LDB: Partitioning compute 292 with load 0.027805 by 2 LDB: Partitioning compute 166 with load 0.050731 by 3 LDB: Partitioning compute 1972 with load 0.069715 by 4 LDB: Partitioning compute 87 with load 0.041182 by 2 LDB: Partitioning compute 234 with load 0.071142 by 4 LDB: Partitioning compute 248 with load 0.028312 by 2 LDB: Partitioning compute 110 with load 0.046062 by 3 LDB: Partitioning compute 740 with load 0.066664 by 3 LDB: Partitioning compute 90 with load 0.047774 by 3 LDB: Partitioning compute 300 with load 0.058412 by 3 LDB: Partitioning compute 314 with load 0.024627 by 2 LDB: Partitioning compute 125 with load 0.031096 by 2 LDB: Partitioning compute 1070 with load 0.052499 by 3 LDB: Partitioning compute 131 with load 0.053198 by 3 LDB: Partitioning compute 1202 with load 0.077572 by 4 LDB: Partitioning compute 1216 with load 0.027871 by 2 LDB: Partitioning compute 111 with load 0.046108 by 3 LDB: Partitioning compute 762 with load 0.057467 by 3 LDB: Partitioning compute 766 with load 0.023702 by 2 LDB: Partitioning compute 776 with load 0.025458 by 2 LDB: Partitioning compute 146 with load 0.026693 by 2 LDB: Partitioning compute 1532 with load 0.047204 by 3 LDB: Partitioning compute 136 with load 0.043566 by 2 LDB: Partitioning compute 1312 with load 0.071171 by 4 LDB: Partitioning compute 1316 with load 0.025609 by 2 LDB: Partitioning compute 1326 with load 0.022845 by 2 LDB: Partitioning compute 145 with load 0.049864 by 3 LDB: Partitioning compute 1510 with load 0.059741 by 3 LDB: Partitioning compute 1524 with load 0.028329 by 2 LDB: Partitioning compute 157 with load 0.042931 by 2 LDB: Partitioning compute 1774 with load 0.071975 by 4 LDB: Partitioning compute 124 with load 0.063759 by 3 LDB: Partitioning compute 1048 with load 0.072291 by 4 LDB: Partitioning compute 1052 with load 0.023360 by 2 LDB: Partitioning compute 1062 with load 0.028469 by 2 LDB: Partitioning compute 101 with load 0.057371 by 3 LDB: Partitioning compute 542 with load 0.084218 by 4 LDB: Partitioning compute 556 with load 0.031102 by 2 LDB: Partitioning compute 167 with load 0.042834 by 2 LDB: Partitioning compute 1994 with load 0.056649 by 3 LDB: Partitioning compute 122 with load 0.055181 by 3 LDB: Partitioning compute 1004 with load 0.086235 by 4 LDB: Partitioning compute 1008 with load 0.023027 by 2 LDB: Partitioning compute 1018 with load 0.026787 by 2 LDB: Partitioning compute 113 with load 0.063464 by 3 LDB: Partitioning compute 806 with load 0.097983 by 5 LDB: Partitioning compute 810 with load 0.027904 by 2 LDB: Partitioning compute 820 with load 0.031705 by 2 LDB: Partitioning compute 143 with load 0.061442 by 3 LDB: Partitioning compute 1466 with load 0.079215 by 4 LDB: Partitioning compute 1480 with load 0.030270 by 2 LDB: Partitioning compute 1136 with load 0.044593 by 2 LDB: Partitioning compute 164 with load 0.053905 by 3 LDB: Partitioning compute 1928 with load 0.081901 by 4 LDB: Partitioning compute 1942 with load 0.023415 by 2 LDB: Partitioning compute 97 with load 0.049828 by 3 LDB: Partitioning compute 454 with load 0.059583 by 3 LDB: Partitioning compute 468 with load 0.027139 by 2 LDB: Partitioning compute 88 with load 0.055772 by 3 LDB: Partitioning compute 256 with load 0.087860 by 4 LDB: Partitioning compute 260 with load 0.026835 by 2 LDB: Partitioning compute 270 with load 0.031414 by 2 LDB: Partitioning compute 118 with load 0.047856 by 3 LDB: Partitioning compute 916 with load 0.066962 by 3 LDB: Partitioning compute 930 with load 0.023738 by 2 LDB: Partitioning compute 109 with load 0.048949 by 3 LDB: Partitioning compute 718 with load 0.065196 by 3 LDB: Partitioning compute 722 with load 0.024273 by 2 LDB: Partitioning compute 732 with load 0.025374 by 2 LDB: Partitioning compute 153 with load 0.046163 by 3 LDB: Partitioning compute 1686 with load 0.061893 by 3 LDB: Partitioning compute 130 with load 0.057339 by 3 LDB: Partitioning compute 1180 with load 0.081621 by 4 LDB: Partitioning compute 1184 with load 0.029748 by 2 LDB: Partitioning compute 1194 with load 0.027564 by 2 LDB: Partitioning compute 160 with load 0.048647 by 3 LDB: Partitioning compute 1840 with load 0.066885 by 3 LDB: Partitioning compute 151 with load 0.042102 by 2 LDB: Partitioning compute 1642 with load 0.062894 by 3 LDB: Partitioning compute 132 with load 0.052261 by 3 LDB: Partitioning compute 1224 with load 0.076295 by 4 LDB: Partitioning compute 1228 with load 0.024662 by 2 LDB: Partitioning compute 1238 with load 0.030717 by 2 LDB: Partitioning compute 95 with load 0.059622 by 3 LDB: Partitioning compute 410 with load 0.093883 by 5 LDB: Partitioning compute 414 with load 0.026690 by 2 LDB: Partitioning compute 424 with load 0.031467 by 2 LDB: Partitioning compute 107 with load 0.049431 by 3 LDB: Partitioning compute 674 with load 0.081806 by 4 LDB: Partitioning compute 678 with load 0.023647 by 2 LDB: Partitioning compute 137 with load 0.059747 by 3 LDB: Partitioning compute 1334 with load 0.082290 by 4 LDB: Partitioning compute 1348 with load 0.031611 by 2 LDB: Partitioning compute 148 with load 0.059831 by 3 LDB: Partitioning compute 1576 with load 0.076517 by 4 LDB: Partitioning compute 158 with load 0.056894 by 3 LDB: Partitioning compute 1796 with load 0.087227 by 4 LDB: Partitioning compute 1800 with load 0.026793 by 2 LDB: Partitioning compute 134 with load 0.063276 by 3 LDB: Partitioning compute 1268 with load 0.085425 by 4 LDB: Partitioning compute 1272 with load 0.027307 by 2 LDB: Partitioning compute 1282 with load 0.029451 by 2 LDB: Partitioning compute 123 with load 0.059055 by 3 LDB: Partitioning compute 1026 with load 0.085841 by 4 LDB: Partitioning compute 1030 with load 0.022814 by 2 LDB: Partitioning compute 1040 with load 0.024966 by 2 LDB: Partitioning compute 91 with load 0.045838 by 3 LDB: Partitioning compute 322 with load 0.093870 by 5 LDB: Partitioning compute 326 with load 0.023246 by 2 LDB: Partitioning compute 336 with load 0.030697 by 2 LDB: Partitioning compute 144 with load 0.055144 by 3 LDB: Partitioning compute 1488 with load 0.081633 by 4 LDB: Partitioning compute 1492 with load 0.026061 by 2 LDB: Partitioning compute 1502 with load 0.031047 by 2 LDB: Partitioning compute 112 with load 0.048362 by 3 LDB: Partitioning compute 784 with load 0.079286 by 4 LDB: Partitioning compute 150 with load 0.049535 by 3 LDB: Partitioning compute 1620 with load 0.066737 by 3 LDB: Partitioning compute 129 with load 0.050458 by 3 LDB: Partitioning compute 1158 with load 0.092035 by 5 LDB: Partitioning compute 1172 with load 0.027848 by 2 LDB: Partitioning compute 93 with load 0.053074 by 3 LDB: Partitioning compute 366 with load 0.072621 by 4 LDB: Partitioning compute 370 with load 0.025314 by 2 LDB: Partitioning compute 380 with load 0.028228 by 2 LDB: Partitioning compute 154 with load 0.048654 by 3 LDB: Partitioning compute 1708 with load 0.078971 by 4 LDB: Partitioning compute 98 with load 0.044591 by 2 LDB: Partitioning compute 476 with load 0.069041 by 4 LDB: Partitioning compute 490 with load 0.025530 by 2 LDB: Partitioning compute 141 with load 0.057426 by 3 LDB: Partitioning compute 1422 with load 0.092186 by 5 LDB: Partitioning compute 1426 with load 0.024115 by 2 LDB: Partitioning compute 1436 with load 0.032311 by 2 LDB: Partitioning compute 108 with load 0.062093 by 3 LDB: Partitioning compute 696 with load 0.093985 by 5 LDB: Partitioning compute 700 with load 0.025738 by 2 LDB: Partitioning compute 710 with load 0.024370 by 2 LDB: Partitioning compute 162 with load 0.044697 by 2 LDB: Partitioning compute 1884 with load 0.066384 by 3 LDB: Partitioning compute 94 with load 0.040051 by 2 LDB: Partitioning compute 388 with load 0.069568 by 4 LDB: Partitioning compute 115 with load 0.050531 by 3 LDB: Partitioning compute 850 with load 0.067535 by 3 LDB: Partitioning compute 854 with load 0.023735 by 2 LDB: Partitioning compute 864 with load 0.022761 by 2 LDB: Partitioning compute 147 with load 0.046522 by 3 LDB: Partitioning compute 1554 with load 0.088471 by 4 LDB: Partitioning compute 99 with load 0.050894 by 3 LDB: Partitioning compute 498 with load 0.068532 by 4 LDB: Partitioning compute 512 with load 0.031900 by 2 LDB: Partitioning compute 140 with load 0.052166 by 3 LDB: Partitioning compute 1400 with load 0.074132 by 4 LDB: Partitioning compute 1414 with load 0.025906 by 2 LDB: Partitioning compute 84 with load 0.048095 by 3 LDB: Partitioning compute 168 with load 0.080862 by 4 LDB: Partitioning compute 182 with load 0.025732 by 2 LDB: Partitioning compute 105 with load 0.041174 by 2 LDB: Partitioning compute 630 with load 0.072876 by 4 LDB: Partitioning compute 86 with load 0.056245 by 3 LDB: Partitioning compute 212 with load 0.078611 by 4 LDB: Partitioning compute 216 with load 0.026943 by 2 LDB: Partitioning compute 226 with load 0.032321 by 2 LDB: Partitioning compute 155 with load 0.053544 by 3 LDB: Partitioning compute 1730 with load 0.077200 by 4 LDB: Partitioning compute 126 with load 0.048897 by 3 LDB: Partitioning compute 1092 with load 0.069683 by 4 LDB: Partitioning compute 1096 with load 0.024095 by 2 LDB: Partitioning compute 1106 with load 0.026304 by 2 LDB: Partitioning compute 119 with load 0.046604 by 3 LDB: Partitioning compute 938 with load 0.072498 by 4 LDB: Partitioning compute 92 with load 0.065777 by 3 LDB: Partitioning compute 344 with load 0.093853 by 5 LDB: Partitioning compute 348 with load 0.025870 by 2 LDB: Partitioning compute 358 with load 0.035521 by 2 LDB: Partitioning compute 106 with load 0.045302 by 3 LDB: Partitioning compute 652 with load 0.064805 by 3 LDB: Partitioning compute 656 with load 0.026576 by 2 LDB: Partitioning compute 121 with load 0.063215 by 3 LDB: Partitioning compute 982 with load 0.089295 by 4 LDB: Partitioning compute 986 with load 0.027001 by 2 LDB: Partitioning compute 996 with load 0.031273 by 2 LDB: Partitioning compute 149 with load 0.054841 by 3 LDB: Partitioning compute 1598 with load 0.079615 by 4 LDB: Partitioning compute 1602 with load 0.027504 by 2 LDB: Partitioning compute 1612 with load 0.024050 by 2 LDB: Partitioning compute 133 with load 0.056824 by 3 LDB: Partitioning compute 1246 with load 0.093497 by 5 LDB: Partitioning compute 1250 with load 0.025506 by 2 LDB: Partitioning compute 1260 with load 0.030361 by 2 LDB: Partitioning compute 142 with load 0.054266 by 3 LDB: Partitioning compute 1444 with load 0.085110 by 4 LDB: Partitioning compute 1458 with load 0.027380 by 2 LDB: Partitioning compute 127 with load 0.048769 by 3 LDB: Partitioning compute 1114 with load 0.044636 by 2 LDB: Partitioning compute 1118 with load 0.024740 by 2 LDB: Partitioning compute 1128 with load 0.029094 by 2 LDB: Partitioning compute 161 with load 0.050455 by 3 LDB: Partitioning compute 1862 with load 0.079102 by 4 LDB: Partitioning compute 156 with load 0.051449 by 3 LDB: Partitioning compute 1752 with load 0.062590 by 3 LDB: Partitioning compute 120 with load 0.057136 by 3 LDB: Partitioning compute 960 with load 0.096596 by 5 LDB: Partitioning compute 974 with load 0.027350 by 2 LDB: Partitioning compute 100 with load 0.049143 by 3 LDB: Partitioning compute 520 with load 0.080869 by 4 LDB: Partitioning compute 534 with load 0.029341 by 2 LDB: Partitioning compute 114 with load 0.054448 by 3 LDB: Partitioning compute 828 with load 0.068817 by 4 LDB: Partitioning compute 832 with load 0.026351 by 2 LDB: Partitioning compute 842 with load 0.024802 by 2 LDB: Partitioning compute 163 with load 0.045393 by 3 LDB: Partitioning compute 1906 with load 0.066095 by 3 LDB: Partitioning compute 85 with load 0.052953 by 3 LDB: Partitioning compute 190 with load 0.086215 by 4 LDB: Partitioning compute 194 with load 0.028127 by 2 LDB: Partitioning compute 204 with load 0.028160 by 2 LDB: Partitioning compute 135 with load 0.053059 by 3 LDB: Partitioning compute 1290 with load 0.066560 by 3 LDB: Partitioning compute 1294 with load 0.024518 by 2 LDB: Partitioning compute 1304 with load 0.028274 by 2 LDB: Increased migratable compute count from 2352 to 2836 LDB: Largest unpartitionable compute is 0.015652 LDB: ============== END OF LOAD BALANCING =============== 22.1532 LDB: =============== DONE WITH MIGRATION ================ 22.1585 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0132848 s/step 0.0768796 days/ns 3327.47 MB memory LDB: ============= START OF LOAD BALANCING ============== 22.2677 LDB: ============== END OF LOAD BALANCING =============== 22.2679 LDB: =============== DONE WITH MIGRATION ================ 22.2689 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22.6973 LDB: Largest compute 3168 load 0.024420 is 10.8% of average load 0.225485 LDB: Average compute 0.007643 is 3.4% of average load 0.225485 LDB: TIME 22.7002 LOAD: AVG 0.225485 MAX 0.427921 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.47 MB LDB: TIME 22.7095 LOAD: AVG 0.225485 MAX 0.270498 PROXIES: TOTAL 1024 MAXPE 17 MAXPATCH 16 TorusLB MEM: 3327.47 MB LDB: ============== END OF LOAD BALANCING =============== 22.7179 LDB: =============== DONE WITH MIGRATION ================ 22.7225 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0133527 s/step 0.0772723 days/ns 3339.47 MB memory LDB: ============= START OF LOAD BALANCING ============== 23.0988 LDB: Largest compute 3118 load 0.033666 is 11.6% of average load 0.290319 LDB: Average compute 0.009977 is 3.4% of average load 0.290319 LDB: TIME 23.1009 LOAD: AVG 0.290319 MAX 0.365899 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3351.47 MB LDB: TIME 23.1022 LOAD: AVG 0.290319 MAX 0.365899 PROXIES: TOTAL 1024 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3351.47 MB LDB: TIME 23.1452 LOAD: AVG 0.290319 MAX 0.306318 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3351.47 MB LDB: ============== END OF LOAD BALANCING =============== 23.1494 LDB: =============== DONE WITH MIGRATION ================ 23.1532 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0093989 s/step 0.0543918 days/ns 3375.47 MB memory LDB: ============= START OF LOAD BALANCING ============== 23.512 LDB: Largest compute 3227 load 0.034800 is 11.7% of average load 0.296259 LDB: Average compute 0.010112 is 3.4% of average load 0.296259 LDB: TIME 23.5144 LOAD: AVG 0.296259 MAX 0.343881 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3393.47 MB LDB: TIME 23.5164 LOAD: AVG 0.296259 MAX 0.343881 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3393.47 MB LDB: TIME 23.5258 LOAD: AVG 0.296259 MAX 0.312578 PROXIES: TOTAL 1141 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3393.47 MB LDB: ============== END OF LOAD BALANCING =============== 23.5284 LDB: =============== DONE WITH MIGRATION ================ 23.5304 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00885209 s/step 0.0512274 days/ns 3393.47 MB memory Info: Benchmark time: 128 CPUs 0.00836895 s/step 0.0484314 days/ns 3399.47 MB memory Info: Benchmark time: 128 CPUs 0.008383 s/step 0.0485127 days/ns 3399.47 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, 3544.371 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, 3544.371 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -421.184 38.4841 191.882 38.4841 -750.54 -75.5676 191.882 -75.5676 -162.512 GPRESSURE: 500 -362.492 -43.1477 204.698 -84.741 -466.171 -12.5118 -91.5429 -189.586 14.3148 PRESSAVG: 500 -869.623 -81.7161 -1.37719 -81.7161 -924.766 -19.9582 -1.37719 -19.9582 4.89704 GPRESSAVG: 500 -869.914 -82.3482 0.0558883 -80.3211 -925.648 -22.2501 0.516325 -19.6287 7.28281 TIMING: 500 CPU: 4.86097, 0.00962828/step Wall: 4.86097, 0.00962828/step, 0.266115 hours remaining, 3544.371094 MB of memory in use. ENERGY: 500 1589.6209 8889.6127 6656.8406 65.1582 -72305.3978 332.5965 0.0000 0.0000 21824.4365 -32947.1324 308.4641 -54771.5689 -31036.9578 213.2701 -444.7452 -271.4495 315889.3602 -596.4971 -596.0929 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, 3580.641 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, 3580.641 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 -109.114 228.336 46.619 228.336 -689.293 153.357 46.619 153.357 -716.474 GPRESSURE: 1000 16.8205 191.571 -112.503 199.424 -735.688 98.1328 -134.574 141.914 -600.227 PRESSAVG: 1000 -424.655 -31.5902 -13.1624 -31.5902 -424.587 -0.54858 -13.1624 -0.54858 2.9385 GPRESSAVG: 1000 -423.846 -31.0966 -14.4649 -30.5738 -424.318 -1.30296 -12.1883 1.46133 4.15515 TIMING: 1000 CPU: 9.35215, 0.00898236/step Wall: 9.35215, 0.00898236/step, 0.247015 hours remaining, 3580.640625 MB of memory in use. ENERGY: 1000 1829.5864 10050.9785 6814.9234 72.8125 -69127.6474 -356.3287 0.0000 0.0000 21971.2603 -28744.4150 310.5393 -50715.6752 -28076.2669 288.5758 -504.9604 -439.6981 315484.3022 -282.1010 -281.3361 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 0.028 seconds, 3604.641 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, 3604.641 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -102.921 -95.0342 184.51 -95.0342 -285.889 -357.567 184.51 -357.567 1061.46 GPRESSURE: 1500 -53.8032 -328.688 73.4507 40.3048 -188.775 -264.008 216.47 -372.929 1019.3 PRESSAVG: 1500 -316.832 -26.0303 -49.5515 -26.0303 -248.259 40.5296 -49.5515 40.5296 -19.003 GPRESSAVG: 1500 -316.232 -24.831 -48.4551 -25.9795 -247.457 40.2142 -49.6945 39.5924 -18.8558 TIMING: 1500 CPU: 13.9985, 0.0092927/step Wall: 13.9985, 0.0092927/step, 0.254259 hours remaining, 3604.640625 MB of memory in use. ENERGY: 1500 1837.9393 10314.1692 6916.2277 86.3791 -68135.3054 -551.3713 0.0000 0.0000 21959.1166 -27572.8450 310.3677 -49531.9615 -27316.0937 304.3248 224.2156 258.9075 314072.5724 -194.6978 -194.1817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 37.6411 LDB: ============== END OF LOAD BALANCING =============== 37.6412 LDB: =============== DONE WITH MIGRATION ================ 37.6422 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38.0156 LDB: Largest compute 3296 load 0.036856 is 12.5% of average load 0.294830 LDB: Average compute 0.010067 is 3.4% of average load 0.294830 LDB: TIME 38.0178 LOAD: AVG 0.29483 MAX 0.372719 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3604.64 MB LDB: TIME 38.0202 LOAD: AVG 0.29483 MAX 0.372719 PROXIES: TOTAL 1141 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3604.64 MB LDB: TIME 38.0336 LOAD: AVG 0.29483 MAX 0.31108 PROXIES: TOTAL 1153 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3604.64 MB LDB: ============== END OF LOAD BALANCING =============== 38.0364 LDB: =============== DONE WITH MIGRATION ================ 38.0383 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.004 seconds, 3610.770 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.003 seconds, 3610.770 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 187.408 39.5877 95.1739 39.5877 -554.279 -181.627 95.1739 -181.627 -141.349 GPRESSURE: 2000 91.2842 -14.1415 35.2922 127.56 -361.519 29.5825 104.185 -268.376 -184.829 PRESSAVG: 2000 -232.135 -45.2337 10.3802 -45.2337 -207.466 4.1215 10.3802 4.1215 -2.6581 GPRESSAVG: 2000 -235.518 -43.8115 9.793 -47.3619 -207.062 3.33694 12.9694 6.08803 -1.72822 TIMING: 2000 CPU: 18.5053, 0.0090135/step Wall: 18.5053, 0.0090135/step, 0.245367 hours remaining, 3610.769531 MB of memory in use. ENERGY: 2000 1855.2685 10381.0361 6871.7771 87.7725 -67978.2074 -571.2251 0.0000 0.0000 21821.6936 -27531.8846 308.4253 -49353.5783 -27379.1060 308.6429 -169.4066 -151.6878 314243.4375 -147.4197 -148.1028 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 0.003 seconds, 3610.770 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, 3610.770 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -65.2019 -208.291 48.1676 -208.291 -131.1 -337.906 48.1676 -337.906 -488.585 GPRESSURE: 2500 68.5611 -84.5076 -272.732 -216.194 -204.853 -258.863 24.1393 -390.579 -507.397 PRESSAVG: 2500 -163.45 -75.605 3.08201 -75.605 -131.89 -3.7419 3.08201 -3.7419 10.607 GPRESSAVG: 2500 -161.47 -74.5606 3.38147 -76.5327 -132.056 -3.08587 3.47187 -4.39725 11.136 TIMING: 2500 CPU: 22.7893, 0.00856819/step Wall: 22.7893, 0.00856819/step, 0.232055 hours remaining, 3610.769531 MB of memory in use. ENERGY: 2500 1879.8395 10419.6859 6888.9860 77.1689 -67608.7468 -701.8660 0.0000 0.0000 22113.2967 -26931.6358 312.5468 -49044.9325 -26612.8419 310.2119 -228.2957 -214.5630 312853.6760 -94.9109 -94.1300 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 0.011 seconds, 3616.770 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 -143.212 -193.681 -109.213 -193.681 -412.839 -397.546 -109.213 -397.546 384.538 GPRESSURE: 3000 -123.798 -62.4848 -27.3772 -238.658 -408.502 -470.674 -128.351 -1.58168 414.936 PRESSAVG: 3000 -103.867 -54.1222 -19.0591 -54.1222 -61.0118 -44.3068 -19.0591 -44.3068 14.2773 GPRESSAVG: 3000 -103.387 -52.9579 -20.4827 -54.2133 -60.127 -43.5759 -19.2281 -45.0977 15.4042 TIMING: 3000 CPU: 27.1344, 0.00869015/step Wall: 27.1344, 0.00869015/step, 0.234151 hours remaining, 3616.769531 MB of memory in use. ENERGY: 3000 1867.9118 10405.4032 6862.8241 89.9450 -67571.3937 -657.0968 0.0000 0.0000 22036.5813 -26965.8251 311.4625 -49002.4064 -26753.0909 312.1587 -57.1709 -39.1213 313066.4848 -50.2005 -49.3699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 51.4895 LDB: ============== END OF LOAD BALANCING =============== 51.4896 LDB: =============== DONE WITH MIGRATION ================ 51.4906 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51.8337 LDB: Largest compute 1546 load 0.039922 is 13.4% of average load 0.298648 LDB: Average compute 0.010132 is 3.4% of average load 0.298648 LDB: TIME 51.8369 LOAD: AVG 0.298648 MAX 0.335774 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3616.77 MB LDB: TIME 51.8383 LOAD: AVG 0.298648 MAX 0.335774 PROXIES: TOTAL 1153 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3616.77 MB LDB: TIME 51.8459 LOAD: AVG 0.298648 MAX 0.315013 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3616.77 MB LDB: ============== END OF LOAD BALANCING =============== 51.8483 LDB: =============== DONE WITH MIGRATION ================ 51.8501 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 -111.988 133.973 -161.461 133.973 -284.088 206.93 -161.461 206.93 26.3705 GPRESSURE: 3500 -117.515 95.0569 -100.512 -22.3024 -194.601 -36.6238 -221.046 373.335 -27.0812 PRESSAVG: 3500 22.5635 -40.6057 2.2254 -40.6057 -85.7978 -10.2878 2.2254 -10.2878 13.0639 GPRESSAVG: 3500 23.3505 -40.9251 3.68373 -38.3954 -84.6598 -9.28383 1.28977 -9.63699 12.4529 TIMING: 3500 CPU: 31.469, 0.00866909/step Wall: 31.469, 0.00866909/step, 0.23238 hours remaining, 3616.769531 MB of memory in use. ENERGY: 3500 1879.4382 10393.7576 6869.3855 79.6899 -67568.4393 -722.6074 0.0000 0.0000 22088.1512 -26980.6244 312.1914 -49068.7755 -26755.5575 311.9778 -123.2353 -113.0659 312739.2229 -16.7235 -16.2855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 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, 3616.770 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES 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, 3616.770 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 -454.9 -25.5654 48.5779 -25.5654 -354.183 172.385 48.5779 172.385 201.751 GPRESSURE: 4000 -463.783 -150.74 259.075 -10.2763 -222.722 209.758 -29.3186 73.8956 220.89 PRESSAVG: 4000 -112.682 -61.4476 60.0594 -61.4476 -169.708 -3.04455 60.0594 -3.04455 -8.38378 GPRESSAVG: 4000 -112.13 -63.1457 59.3574 -63.2965 -169.834 -1.88511 60.6574 -4.21452 -7.76986 TIMING: 4000 CPU: 35.7314, 0.0085248/step Wall: 35.7314, 0.0085248/step, 0.227328 hours remaining, 3616.769531 MB of memory in use. ENERGY: 4000 1862.5999 10371.7115 6879.1539 83.3800 -67585.7677 -856.3122 0.0000 0.0000 22151.6726 -27093.5619 313.0892 -49245.2345 -26815.8775 310.7921 -202.4439 -155.2052 313561.3271 -96.9246 -96.5781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 -185.788 196.91 165.572 196.91 164.032 -36.4326 165.572 -36.4326 -188.543 GPRESSURE: 4500 -243.374 232.091 -98.4425 190.374 224.505 76.3192 2.48357 0.47027 -43.7145 PRESSAVG: 4500 -146.006 5.0387 -3.77585 5.0387 -190.153 8.31815 -3.77585 8.31815 9.4932 GPRESSAVG: 4500 -147.36 4.34086 -4.23171 4.65442 -190.429 7.2742 -4.49371 8.57204 11.1962 TIMING: 4500 CPU: 40.0371, 0.00861152/step Wall: 40.0371, 0.00861152/step, 0.228444 hours remaining, 3616.769531 MB of memory in use. ENERGY: 4500 1871.8766 10354.2638 6847.9641 79.0032 -67862.6651 -532.0925 0.0000 0.0000 21993.5471 -27248.1028 310.8543 -49241.6499 -27076.4159 310.7734 -70.0997 -20.8612 313489.2250 -108.8884 -108.8644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.004 seconds, 3616.770 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 65.263 LDB: ============== END OF LOAD BALANCING =============== 65.2632 LDB: =============== DONE WITH MIGRATION ================ 65.2641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65.6047 LDB: Largest compute 128 load 0.048242 is 16.1% of average load 0.299357 LDB: Average compute 0.010184 is 3.4% of average load 0.299357 LDB: TIME 65.6078 LOAD: AVG 0.299357 MAX 0.333169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3616.77 MB LDB: TIME 65.6097 LOAD: AVG 0.299357 MAX 0.333169 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3616.77 MB LDB: TIME 65.6153 LOAD: AVG 0.299357 MAX 0.315851 PROXIES: TOTAL 1143 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3616.77 MB LDB: ============== END OF LOAD BALANCING =============== 65.6174 LDB: =============== DONE WITH MIGRATION ================ 65.6201 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 0.006 seconds, 3616.770 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 478.614 -90.4068 -58.5515 -90.4068 -61.8681 -279.505 -58.5515 -279.505 28.0059 GPRESSURE: 5000 442.424 103.607 -15.6933 -94.7657 -96.6868 -219.317 -95.8174 -205.478 207.76 PRESSAVG: 5000 -81.2785 54.2049 -37.6637 54.2049 -119.681 -30.4916 -37.6637 -30.4916 -1.29345 GPRESSAVG: 5000 -81.5124 54.5149 -35.3153 54.0889 -117.634 -30.5402 -40.0248 -29.676 -0.956049 TIMING: 5000 CPU: 44.4012, 0.00872806/step Wall: 44.4012, 0.00872805/step, 0.230324 hours remaining, 3616.769531 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 1863.0235 10298.3314 6800.5531 91.8881 -67738.5476 -573.3117 0.0000 0.0000 21839.1883 -27418.8750 308.6726 -49258.0632 -27340.4144 310.5972 148.2505 184.4994 311939.3423 -67.4178 -66.7007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -77.4214 -104.473 279.908 -104.473 -73.8753 195.145 279.908 195.145 -167.511 GPRESSURE: 5500 -7.99529 81.5802 112.536 -13.0595 -128.238 121.745 277.001 196.346 -68.8637 PRESSAVG: 5500 -83.2057 19.0761 61.4301 19.0761 -165.531 14.8126 61.4301 14.8126 6.95231 GPRESSAVG: 5500 -84.7349 17.0657 61.4441 19.6465 -169.15 14.3447 61.06 14.4598 7.64862 TIMING: 5500 CPU: 48.6973, 0.00859226/step Wall: 48.6973, 0.00859226/step, 0.225547 hours remaining, 3628.769531 MB of memory in use. ENERGY: 5500 1845.5217 10513.2525 6842.0218 88.2434 -67668.6868 -660.9398 0.0000 0.0000 22145.6641 -26894.9231 313.0043 -49040.5872 -26623.3892 310.3719 -106.2691 -68.3658 312121.3859 -80.5948 -82.0788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 -168.675 180.512 -191.503 180.512 -257.114 379.29 -191.503 379.29 -689.889 GPRESSURE: 6000 -139.026 293.327 -158.751 175.209 -229.104 377.802 -177.686 278.913 -708.18 PRESSAVG: 6000 -61.8668 -65.3779 7.99522 -65.3779 -140.087 32.8381 7.99522 32.8381 27.0859 GPRESSAVG: 6000 -62.5976 -64.7537 8.82004 -65.0611 -140.568 34.1406 7.82066 31.7187 26.8096 TIMING: 6000 CPU: 53.0204, 0.00864627/step Wall: 53.0204, 0.00864627/step, 0.225764 hours remaining, 3634.769531 MB of memory in use. ENERGY: 6000 1864.4082 10292.5669 6870.2614 80.5274 -67464.1110 -766.9784 0.0000 0.0000 22038.5264 -27084.7991 311.4900 -49123.3254 -26954.9200 311.6454 -371.8925 -358.7699 312314.3213 -58.2892 -58.7854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 -8.56022 399.477 -95.3379 399.477 62.1017 205.484 -95.3379 205.484 423.986 GPRESSURE: 6500 188.63 357.161 34.8109 249.288 19.0007 286.867 -129.484 -115.969 253.053 PRESSAVG: 6500 -86.2711 -42.6691 -17.7636 -42.6691 -61.6018 -28.8405 -17.7636 -28.8405 2.70519 GPRESSAVG: 6500 -85.4978 -41.8424 -17.9093 -42.9613 -60.2786 -26.0489 -16.8889 -29.7818 2.68142 TIMING: 6500 CPU: 57.3341, 0.0086273/step Wall: 57.3341, 0.0086273/step, 0.22407 hours remaining, 3634.769531 MB of memory in use. ENERGY: 6500 1830.5706 10468.2015 6841.9361 86.0225 -67764.5859 -585.1537 0.0000 0.0000 21853.3390 -27269.6699 308.8726 -49123.0089 -27185.6445 311.1317 159.1760 153.5614 311214.4834 -48.3892 -47.6983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 79.0864 LDB: ============== END OF LOAD BALANCING =============== 79.0865 LDB: =============== DONE WITH MIGRATION ================ 79.0881 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 79.4306 LDB: Largest compute 128 load 0.049482 is 16.5% of average load 0.299956 LDB: Average compute 0.010188 is 3.4% of average load 0.299956 LDB: TIME 79.4337 LOAD: AVG 0.299956 MAX 0.323802 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3634.77 MB LDB: TIME 79.436 LOAD: AVG 0.299956 MAX 0.323802 PROXIES: TOTAL 1143 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3634.77 MB LDB: TIME 79.44 LOAD: AVG 0.299956 MAX 0.316205 PROXIES: TOTAL 1141 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3634.77 MB LDB: ============== END OF LOAD BALANCING =============== 79.4419 LDB: =============== DONE WITH MIGRATION ================ 79.4446 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 -125.993 163.218 -240.57 163.218 -229.124 423.947 -240.57 423.947 279.299 GPRESSURE: 7000 9.44157 199.826 -422.818 77.417 -197.8 408.891 82.9629 372.894 173.601 PRESSAVG: 7000 -97.4677 45.6845 -3.71938 45.6845 -153.866 64.8703 -3.71938 64.8703 -18.6869 GPRESSAVG: 7000 -98.5436 44.2207 -3.4128 46.9278 -151.685 62.3234 -4.8702 63.9787 -18.443 TIMING: 7000 CPU: 61.6766, 0.00868516/step Wall: 61.6766, 0.00868516/step, 0.224367 hours remaining, 3640.769531 MB of memory in use. ENERGY: 7000 1861.7862 10298.8934 6887.8707 67.5064 -68035.7394 -444.6810 0.0000 0.0000 21917.4895 -27446.8741 309.7793 -49364.3636 -27370.5016 310.9196 -25.2728 -4.9191 312231.4842 -90.0069 -89.5573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 85.2421 45.8987 -31.0747 45.8987 -22.951 -92.7195 -31.0747 -92.7195 -234.143 GPRESSURE: 7500 55.789 76.7044 -225.262 99.9835 -9.56961 40.8696 173.012 -76.3755 -82.6717 PRESSAVG: 7500 -98.8765 4.98365 -68.7727 4.98365 -112.697 92.7425 -68.7727 92.7425 -15.7585 GPRESSAVG: 7500 -99.0709 2.60741 -68.6913 2.97661 -113.523 92.5853 -69.0362 95.6166 -15.6655 TIMING: 7500 CPU: 65.974, 0.00859478/step Wall: 65.974, 0.00859478/step, 0.220838 hours remaining, 3646.769531 MB of memory in use. ENERGY: 7500 1841.5952 10381.8999 6936.9810 86.9452 -67988.7182 -483.5742 0.0000 0.0000 22016.0325 -27208.8385 311.1721 -49224.8710 -27011.3635 310.1900 -57.2840 -12.1508 312599.5657 -75.7773 -76.0864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8000 TO 310 KELVIN. PRESSURE: 8000 -291.084 128.268 -2.14303 128.268 -533.807 157.192 -2.14303 157.192 -1179.06 GPRESSURE: 8000 -414.445 81.7575 59.2613 181.593 -427.924 107.974 115.898 120.208 -1099.01 PRESSAVG: 8000 -39.0261 -30.5962 13.5692 -30.5962 -91.9519 52.9606 13.5692 52.9606 10.4449 GPRESSAVG: 8000 -37.7659 -29.9571 14.0981 -33.3525 -90.4412 53.1883 13.7312 50.7716 8.91805 TIMING: 8000 CPU: 70.2346, 0.00852103/step Wall: 70.2346, 0.00852103/step, 0.21776 hours remaining, 3646.769531 MB of memory in use. ENERGY: 8000 1915.0167 10321.7722 6946.0613 93.0710 -67654.7377 -700.0783 0.0000 0.0000 22070.4434 -27008.4513 311.9411 -49078.8947 -26646.8333 310.5831 -667.9852 -647.1265 312819.5842 -40.1777 -39.7630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 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 LDB: ============= START OF LOAD BALANCING ============== 92.8483 LDB: ============== END OF LOAD BALANCING =============== 92.8484 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 92.8503 LDB: ============= START OF LOAD BALANCING ============== 93.1908 LDB: Largest compute 128 load 0.056036 is 18.6% of average load 0.300828 LDB: Average compute 0.010199 is 3.4% of average load 0.300828 LDB: TIME 93.1933 LOAD: AVG 0.300828 MAX 0.327092 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3646.77 MB LDB: TIME 93.196 LOAD: AVG 0.300828 MAX 0.327092 PROXIES: TOTAL 1141 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3646.77 MB LDB: TIME 93.1994 LOAD: AVG 0.300828 MAX 0.317204 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3646.77 MB LDB: ============== END OF LOAD BALANCING =============== 93.2016 LDB: =============== DONE WITH MIGRATION ================ 93.2041 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 -669.598 -167.231 80.0636 -167.231 -99.7389 72.4006 80.0636 72.4006 -194.874 GPRESSURE: 8500 -654.247 -123.627 60.0571 -209.64 -109.219 54.1248 -79.75 -64.1259 -145.125 PRESSAVG: 8500 -18.2924 -60.9413 -15.3376 -60.9413 -44.3363 -2.33179 -15.3376 -2.33179 3.22954 GPRESSAVG: 8500 -15.1684 -59.8017 -16.8191 -61.6443 -46.8088 -4.17484 -14.0363 -2.94509 5.20953 TIMING: 8500 CPU: 74.5218, 0.0085744/step Wall: 74.5218, 0.0085744/step, 0.217933 hours remaining, 3646.769531 MB of memory in use. ENERGY: 8500 1879.7091 10451.9761 6879.4556 91.0976 -67795.5541 -767.9835 0.0000 0.0000 21981.3887 -27279.9106 310.6825 -49261.2993 -27125.7394 312.0972 -321.4037 -302.8637 311637.7397 -19.7997 -18.9225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 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 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 259.653 474.375 352.552 474.375 -403.054 264.21 352.552 264.21 -152.999 GPRESSURE: 9000 261.508 375.899 280.475 416.329 -390.648 -5.24886 146.291 213.968 -165.789 PRESSAVG: 9000 34.3203 8.29772 3.78184 8.29772 -106.817 39.0811 3.78184 39.0811 -4.42033 GPRESSAVG: 9000 33.3885 8.44342 1.53413 9.94432 -106.139 40.776 4.25 38.5409 -4.7778 TIMING: 9000 CPU: 78.8435, 0.00864355/step Wall: 78.8435, 0.00864355/step, 0.21849 hours remaining, 3646.769531 MB of memory in use. ENERGY: 9000 1903.0186 10352.8674 6918.2598 97.4651 -68002.3675 -566.1043 0.0000 0.0000 21832.4757 -27464.3851 308.5777 -49296.8608 -27412.4828 310.6204 -98.7998 -98.3093 311781.0974 -25.6390 -25.8428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9500 TO 310 KELVIN. PRESSURE: 9500 -145.489 109.741 -246.621 109.741 -416.217 -277.573 -246.621 -277.573 -545.823 GPRESSURE: 9500 -209.944 45.7274 -424.682 217.853 -337.016 -299.33 -250.776 -381.584 -508.735 PRESSAVG: 9500 13.1328 -4.38705 -69.9167 -4.38705 -158.546 15.6129 -69.9167 15.6129 9.06784 GPRESSAVG: 9500 12.945 -1.50982 -70.8311 -3.77451 -158.308 17.417 -71.543 15.2919 9.48063 TIMING: 9500 CPU: 83.2452, 0.00880332/step Wall: 83.2452, 0.00880332/step, 0.221306 hours remaining, 3652.769531 MB of memory in use. ENERGY: 9500 1820.5334 10391.0548 6876.7048 84.5987 -67816.4800 -713.5794 0.0000 0.0000 21953.4116 -27403.7561 310.2870 -49357.1677 -27211.5950 308.3121 -369.1762 -351.8986 312088.6869 -45.4484 -45.2941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 106.711 LDB: ============== END OF LOAD BALANCING =============== 106.711 LDB: =============== DONE WITH MIGRATION ================ 106.712 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 107.057 LDB: Largest compute 128 load 0.057209 is 19.1% of average load 0.299804 LDB: Average compute 0.010198 is 3.4% of average load 0.299804 LDB: TIME 107.06 LOAD: AVG 0.299804 MAX 0.329316 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.77 MB LDB: TIME 107.062 LOAD: AVG 0.299804 MAX 0.329316 PROXIES: TOTAL 1139 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.77 MB LDB: TIME 107.067 LOAD: AVG 0.299804 MAX 0.316326 PROXIES: TOTAL 1138 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.77 MB LDB: ============== END OF LOAD BALANCING =============== 107.069 LDB: =============== DONE WITH MIGRATION ================ 107.072 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 173.725 -99.0915 -230.707 -99.0915 336.245 -190.271 -230.707 -190.271 -123.182 GPRESSURE: 10000 104.394 -84.0859 -314.265 -183.53 218.015 -32.2484 -188.9 -340.321 50.8851 PRESSAVG: 10000 -66.5151 -57.6972 -71.8449 -57.6972 -136.287 5.1113 -71.8449 5.1113 7.98613 GPRESSAVG: 10000 -68.7799 -58.6841 -70.9095 -58.1766 -136.756 3.67938 -69.9367 5.73678 8.70381 TIMING: 10000 CPU: 87.5811, 0.00867177/step Wall: 87.5811, 0.00867177/step, 0.216794 hours remaining, 3652.769531 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 1833.3619 10341.0478 6944.7042 79.7442 -68005.8209 -588.6977 0.0000 0.0000 21960.9181 -27434.7426 310.3931 -49395.6606 -27286.6333 309.6152 128.9296 124.4314 312211.6833 -64.9385 -65.6107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 49.6502 120.894 -159.393 120.894 -719.096 352.595 -159.393 352.595 -242.624 GPRESSURE: 10500 180.038 -6.27649 -286.362 43.304 -598.961 361.693 -180.558 380.319 -449.668 PRESSAVG: 10500 -2.97202 -4.47922 -25.9371 -4.47922 -119.546 -7.82343 -25.9371 -7.82343 12.936 GPRESSAVG: 10500 -3.63888 -6.6839 -26.4237 -2.93493 -119.765 -5.92831 -26.2331 -7.12087 11.6846 TIMING: 10500 CPU: 91.8754, 0.00858872/step Wall: 91.8754, 0.00858872/step, 0.213525 hours remaining, 3652.769531 MB of memory in use. ENERGY: 10500 1859.7817 10296.1688 6899.2373 87.4696 -68137.9439 -536.2145 0.0000 0.0000 21932.1732 -27599.3278 309.9868 -49531.5010 -27416.3193 309.1017 -304.0234 -289.5304 311620.3564 -36.5272 -37.2398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES 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 -316.726 -8.85707 388.683 -8.85707 265.122 -54.8064 388.683 -54.8064 365.256 GPRESSURE: 11000 -237.055 14.957 515.607 -54.4091 155.3 68.0276 544.135 -12.8637 361.774 PRESSAVG: 11000 -55.7177 44.6766 -0.215603 44.6766 -139.828 58.4244 -0.215603 58.4244 9.8003 GPRESSAVG: 11000 -56.4061 44.0385 -1.10394 43.3042 -138.612 57.9455 1.69788 59.0619 10.0715 TIMING: 11000 CPU: 96.1538, 0.00855675/step Wall: 96.1538, 0.00855676/step, 0.211542 hours remaining, 3652.769531 MB of memory in use. ENERGY: 11000 1855.1264 10345.5908 6881.3020 92.0005 -68137.6853 -475.2135 0.0000 0.0000 21722.8984 -27715.9806 307.0290 -49438.8791 -27649.9362 309.5981 104.5508 93.3397 311731.9072 -61.9150 -61.6490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 120.449 LDB: ============== END OF LOAD BALANCING =============== 120.449 LDB: =============== DONE WITH MIGRATION ================ 120.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 120.795 LDB: Largest compute 128 load 0.055227 is 18.2% of average load 0.303052 LDB: Average compute 0.010255 is 3.4% of average load 0.303052 LDB: TIME 120.797 LOAD: AVG 0.303052 MAX 0.330453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.77 MB LDB: TIME 120.8 LOAD: AVG 0.303052 MAX 0.330453 PROXIES: TOTAL 1138 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.77 MB LDB: TIME 120.804 LOAD: AVG 0.303052 MAX 0.319589 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.77 MB LDB: ============== END OF LOAD BALANCING =============== 120.806 LDB: =============== DONE WITH MIGRATION ================ 120.808 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 240.802 225.733 2.75222 225.733 -230.623 -25.157 2.75222 -25.157 -167.305 GPRESSURE: 11500 238.878 141.841 -50.0715 281.026 -165.278 72.6641 65.3211 -215.023 -184.614 PRESSAVG: 11500 -102.994 13.8241 -22.3434 13.8241 -147.932 43.4521 -22.3434 43.4521 -13.2156 GPRESSAVG: 11500 -102.575 14.5983 -21.6975 14.2082 -147.388 45.1043 -20.7119 41.2274 -11.0982 TIMING: 11500 CPU: 100.432, 0.00855594/step Wall: 100.432, 0.00855594/step, 0.210334 hours remaining, 3652.769531 MB of memory in use. ENERGY: 11500 1852.2978 10341.0780 6889.8834 70.9219 -68260.4995 -455.2919 0.0000 0.0000 22013.2182 -27548.3920 311.1323 -49561.6102 -27389.5496 309.4310 -52.3753 -37.0045 310394.8404 -88.0471 -87.0201 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 621.179 -75.9436 205.808 -75.9436 -11.38 247.498 205.808 247.498 209.826 GPRESSURE: 12000 536.413 -82.9752 145.972 -104.599 27.2769 217.25 267.925 138.092 299.736 PRESSAVG: 12000 105.965 -75.3855 12.9354 -75.3855 -73.4045 -16.1774 12.9354 -16.1774 -0.945465 GPRESSAVG: 12000 105.488 -74.6431 15.5096 -78.0751 -74.7739 -16.2629 11.7781 -18.0116 0.599025 TIMING: 12000 CPU: 104.739, 0.00861406/step Wall: 104.739, 0.00861406/step, 0.210566 hours remaining, 3652.769531 MB of memory in use. ENERGY: 12000 1879.0663 10378.9858 6897.2042 76.4171 -68366.2673 -350.5345 0.0000 0.0000 22005.7701 -27479.3583 311.0271 -49485.1284 -27287.6400 310.0231 273.2082 287.8086 311514.9120 10.5385 10.4378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 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 12500 TO 310 KELVIN. PRESSURE: 12500 -562.335 425.079 285.651 425.079 -285.345 -341.01 285.651 -341.01 19.9596 GPRESSURE: 12500 -469.12 424.784 126.48 391.614 -278.034 -418.802 221.777 -81.1443 -38.4727 PRESSAVG: 12500 13.0297 -38.5134 46.5864 -38.5134 -46.9638 7.27815 46.5864 7.27815 -3.54901 GPRESSAVG: 12500 14.7767 -38.6596 45.4069 -37.4543 -44.6011 7.08349 46.7873 9.297 -4.55009 TIMING: 12500 CPU: 109.03, 0.00858191/step Wall: 109.03, 0.00858191/step, 0.208588 hours remaining, 3652.769531 MB of memory in use. ENERGY: 12500 1889.9910 10375.4526 6865.1760 86.1017 -67919.4280 -755.0340 0.0000 0.0000 21974.5141 -27483.2266 310.5853 -49457.7407 -27354.8142 310.1400 -275.9066 -261.8758 312445.7129 -12.4944 -11.4582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 134.219 LDB: ============== END OF LOAD BALANCING =============== 134.219 LDB: =============== DONE WITH MIGRATION ================ 134.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 134.564 LDB: Largest compute 128 load 0.050298 is 16.7% of average load 0.300589 LDB: Average compute 0.010201 is 3.4% of average load 0.300589 LDB: TIME 134.568 LOAD: AVG 0.300589 MAX 0.325964 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.77 MB LDB: TIME 134.569 LOAD: AVG 0.300589 MAX 0.325964 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.77 MB LDB: TIME 134.573 LOAD: AVG 0.300589 MAX 0.316982 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.77 MB LDB: ============== END OF LOAD BALANCING =============== 134.575 LDB: =============== DONE WITH MIGRATION ================ 134.577 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 -145.693 -725.512 278.717 -725.512 233.652 199.975 278.717 199.975 -923.392 GPRESSURE: 13000 -284.731 -691.83 566.771 -689.662 270.097 347.182 100.746 179.933 -751.148 PRESSAVG: 13000 54.0199 -5.49277 38.0085 -5.49277 0.928006 25.6511 38.0085 25.6511 -5.43711 GPRESSAVG: 13000 52.6641 -5.59195 39.8707 -5.7907 -0.242412 26.7131 36.2281 26.1726 -5.77292 TIMING: 13000 CPU: 113.356, 0.00865152/step Wall: 113.356, 0.00865152/step, 0.209078 hours remaining, 3652.902344 MB of memory in use. ENERGY: 13000 1883.2147 10338.4548 6908.3912 93.7892 -68015.5909 -592.0118 0.0000 0.0000 21858.6143 -27525.1385 308.9472 -49383.7528 -27395.3097 310.1005 -278.4776 -255.2605 312020.6065 16.5036 15.5496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 -304.695 99.0582 -153.658 99.0582 -233.147 141.057 -153.658 141.057 477.788 GPRESSURE: 13500 -202.868 -17.9365 -254.401 268.64 -238.518 271.947 -54.3911 62.5723 463.51 PRESSAVG: 13500 -7.72747 -9.31194 -11.3858 -9.31194 14.5773 7.06761 -11.3858 7.06761 0.666519 GPRESSAVG: 13500 -7.84903 -6.12888 -12.6877 -9.18819 14.2871 6.62966 -11.5584 6.80884 0.872666 TIMING: 13500 CPU: 117.653, 0.00859438/step Wall: 117.653, 0.00859438/step, 0.206504 hours remaining, 3652.902344 MB of memory in use. ENERGY: 13500 1830.3231 10208.1133 6917.9206 86.5536 -67766.9680 -649.4885 0.0000 0.0000 21896.1551 -27477.3909 309.4778 -49373.5460 -27388.2136 310.0727 -20.0180 7.3746 311982.9323 2.5054 2.4369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 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 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 -54.5316 291.099 -368.076 291.099 -32.1391 355.483 -368.076 355.483 -628.366 GPRESSURE: 14000 -9.22294 185.882 -381.326 212.32 -153.081 424.425 -215.876 402.536 -467.381 PRESSAVG: 14000 27.0216 3.3766 -18.7787 3.3766 8.86512 58.0474 -18.7787 58.0474 21.7494 GPRESSAVG: 14000 28.7642 3.19195 -17.4525 4.20697 9.54402 57.8108 -19.0613 58.9097 23.7556 TIMING: 14000 CPU: 121.942, 0.00857864/step Wall: 121.942, 0.00857864/step, 0.204934 hours remaining, 3652.902344 MB of memory in use. ENERGY: 14000 1833.1827 10208.1843 6883.6267 93.0045 -68084.7166 -455.3614 0.0000 0.0000 22181.2345 -27340.8453 313.5070 -49522.0798 -27095.5984 308.9649 -238.3455 -209.8947 311361.6043 19.2120 20.6879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 27.2688 174.256 116.836 174.256 52.4144 -215.316 116.836 -215.316 169.79 GPRESSURE: 14500 140.272 -17.2277 23.8233 -65.0462 157.861 -175.246 142.384 -206.23 -23.7508 PRESSAVG: 14500 18.6071 -35.6964 31.7435 -35.6964 27.5698 21.588 31.7435 21.588 11.2346 GPRESSAVG: 14500 18.1857 -37.7442 30.5108 -37.425 27.2698 20.8369 32.2746 21.6683 10.2456 TIMING: 14500 CPU: 126.245, 0.00860551/step Wall: 126.245, 0.00860551/step, 0.204381 hours remaining, 3652.902344 MB of memory in use. ENERGY: 14500 1835.5509 10332.0026 6885.3396 82.8035 -67930.1178 -654.3797 0.0000 0.0000 21748.1921 -27700.6088 307.3865 -49448.8010 -27667.8526 310.1033 83.1578 91.4607 310550.2864 19.1372 18.5670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 148.004 LDB: ============== END OF LOAD BALANCING =============== 148.004 LDB: =============== DONE WITH MIGRATION ================ 148.005 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 148.351 LDB: Largest compute 128 load 0.055359 is 18.4% of average load 0.301574 LDB: Average compute 0.010258 is 3.4% of average load 0.301574 LDB: TIME 148.354 LOAD: AVG 0.301574 MAX 0.329002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 148.356 LOAD: AVG 0.301574 MAX 0.329002 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 148.362 LOAD: AVG 0.301574 MAX 0.318152 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 148.365 LDB: =============== DONE WITH MIGRATION ================ 148.366 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 15000 TO 310 KELVIN. PRESSURE: 15000 -390.624 54.1593 342.299 54.1593 74.4642 205.037 342.299 205.037 -171.673 GPRESSURE: 15000 -336.822 48.7894 374.91 -38.2899 -38.2675 294.923 356.839 95.3004 -130.748 PRESSAVG: 15000 35.7271 -58.1298 15.4776 -58.1298 -16.2932 -10.3855 15.4776 -10.3855 -3.49696 GPRESSAVG: 15000 35.0465 -57.0458 17.0591 -57.4525 -16.0177 -10.1534 16.5524 -10.7834 -3.80826 TIMING: 15000 CPU: 130.566, 0.00864253/step Wall: 130.566, 0.00864253/step, 0.20406 hours remaining, 3652.902344 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 1840.0550 10380.1396 6897.5546 77.1789 -67652.1999 -667.2803 0.0000 0.0000 21917.4719 -27207.0802 309.7791 -49124.5522 -26986.3416 309.1295 -162.6108 -168.6126 311993.9841 5.3123 5.0735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 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 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 49.7585 556.17 153.284 556.17 25.0328 -37.7977 153.284 -37.7977 -13.5097 GPRESSURE: 15500 16.9892 273.856 159.021 399.131 39.0741 -245.343 34.9073 -196.865 151.534 PRESSAVG: 15500 20.3263 11.0483 -33.8253 11.0483 -1.76742 15.7695 -33.8253 15.7695 12.112 GPRESSAVG: 15500 19.3298 9.06418 -33.9626 10.8148 -0.00458135 15.3973 -34.1819 14.3969 10.688 TIMING: 15500 CPU: 134.906, 0.00868083/step Wall: 134.906, 0.00868083/step, 0.203758 hours remaining, 3652.902344 MB of memory in use. ENERGY: 15500 1863.7802 10355.2815 6899.5817 87.7043 -67790.9381 -655.4177 0.0000 0.0000 21980.5630 -27259.4450 310.6708 -49240.0080 -27079.8090 311.0203 20.4272 69.1990 311487.6128 10.2236 10.0044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 -185.248 170.846 92.4011 170.846 -1073.71 -6.71911 92.4011 -6.71911 132.018 GPRESSURE: 16000 -117.817 190.648 106.884 -86.8471 -1041.27 63.3043 -12.378 -84.6146 181.534 PRESSAVG: 16000 -108.595 32.4122 38.1194 32.4122 -112.556 3.06591 38.1194 3.06591 -10.7658 GPRESSAVG: 16000 -107.391 35.8176 38.25 32.3676 -113.078 3.59927 37.6931 4.0357 -11.0389 TIMING: 16000 CPU: 139.256, 0.00869837/step Wall: 139.256, 0.00869837/step, 0.202962 hours remaining, 3652.902344 MB of memory in use. ENERGY: 16000 1852.7220 10398.3182 6884.6455 81.4346 -67956.4954 -635.9809 0.0000 0.0000 21974.1407 -27401.2152 310.5800 -49375.3559 -27151.2274 309.1378 -375.6462 -325.8494 311792.1741 -77.3056 -77.1694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 161.865 LDB: ============== END OF LOAD BALANCING =============== 161.865 LDB: =============== DONE WITH MIGRATION ================ 161.866 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 162.21 LDB: Largest compute 128 load 0.064626 is 21.5% of average load 0.300465 LDB: Average compute 0.010220 is 3.4% of average load 0.300465 LDB: TIME 162.213 LOAD: AVG 0.300465 MAX 0.328721 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 162.216 LOAD: AVG 0.300465 MAX 0.328721 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 162.22 LOAD: AVG 0.300465 MAX 0.316579 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 162.222 LDB: =============== DONE WITH MIGRATION ================ 162.224 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 -429.113 -131.912 27.3009 -131.912 370.677 167.183 27.3009 167.183 107.181 GPRESSURE: 16500 -400.657 15.966 24.0983 -261.71 415.65 129.757 134.564 -86.5379 162.373 PRESSAVG: 16500 -191.681 26.5579 -17.8802 26.5579 -247.444 -2.07593 -17.8802 -2.07593 -4.98018 GPRESSAVG: 16500 -191.183 29.2369 -19.9215 27.2969 -247.89 -3.8225 -19.7773 -2.76618 -4.30273 TIMING: 16500 CPU: 143.533, 0.00855388/step Wall: 143.533, 0.00855388/step, 0.198403 hours remaining, 3652.902344 MB of memory in use. ENERGY: 16500 1903.4409 10246.2922 6887.0177 76.1520 -67961.6885 -597.3944 0.0000 0.0000 21810.3990 -27635.7812 308.2657 -49446.1802 -27489.3615 309.3474 16.2485 59.1218 311417.2249 -148.0348 -147.7917 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 -100.921 -16.5216 -212.841 -16.5216 -732.869 320.008 -212.841 320.008 -1032.32 GPRESSURE: 17000 -143.508 57.1396 -2.75434 -12.6032 -582.091 435.379 -268.48 341.347 -979.295 PRESSAVG: 17000 -16.0727 27.4008 -11.9785 27.4008 -107.65 47.06 -11.9785 47.06 3.44266 GPRESSAVG: 17000 -16.5444 26.9786 -11.5076 26.6362 -108.48 46.4624 -10.3839 47.928 4.49644 TIMING: 17000 CPU: 147.782, 0.00849792/step Wall: 147.782, 0.00849792/step, 0.195924 hours remaining, 3652.902344 MB of memory in use. ENERGY: 17000 1903.9863 10471.1146 6893.4038 92.6567 -67994.6817 -726.3829 0.0000 0.0000 21757.9856 -27601.9176 307.5249 -49359.9032 -27533.2658 309.4233 -622.0376 -568.2978 312428.9518 -40.0935 -40.1760 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 -284.098 307.736 -254.323 307.736 -412.747 -9.50339 -254.323 -9.50339 -645.186 GPRESSURE: 17500 -180.15 328.885 -257.066 199.045 -418.725 219.606 -108.277 -153.241 -614.217 PRESSAVG: 17500 -90.7774 -36.2661 40.4537 -36.2661 -110.869 84.6983 40.4537 84.6983 -18.8095 GPRESSAVG: 17500 -89.8018 -34.5336 41.644 -37.4045 -112.735 84.2383 44.7283 82.7795 -18.8593 TIMING: 17500 CPU: 152.066, 0.0085688/step Wall: 152.066, 0.0085688/step, 0.196368 hours remaining, 3652.902344 MB of memory in use. ENERGY: 17500 1859.9811 10211.1248 6907.8300 95.4992 -68226.4148 -599.1463 0.0000 0.0000 21963.7959 -27787.3301 310.4338 -49751.1260 -27556.0671 308.0567 -447.3437 -404.3638 312289.9536 -73.4853 -73.7988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 175.506 LDB: ============== END OF LOAD BALANCING =============== 175.506 LDB: =============== DONE WITH MIGRATION ================ 175.508 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 175.854 LDB: Largest compute 128 load 0.059749 is 19.8% of average load 0.301569 LDB: Average compute 0.010220 is 3.4% of average load 0.301569 LDB: TIME 175.857 LOAD: AVG 0.301569 MAX 0.332169 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 175.859 LOAD: AVG 0.301569 MAX 0.332169 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 175.862 LOAD: AVG 0.301569 MAX 0.31809 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 175.865 LDB: =============== DONE WITH MIGRATION ================ 175.866 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 -426.275 20.841 -184.527 20.841 -65.8833 76.8026 -184.527 76.8026 601.813 GPRESSURE: 18000 -269.361 112.768 -183.961 -107.921 -7.67024 67.6542 26.0809 -39.9391 547.135 PRESSAVG: 18000 10.9285 11.2051 -17.3727 11.2051 -48.5618 26.1276 -17.3727 26.1276 0.375326 GPRESSAVG: 18000 9.83476 12.3272 -18.0889 11.3215 -47.4805 24.9228 -17.1267 26.8069 -0.374807 TIMING: 18000 CPU: 156.34, 0.00854723/step Wall: 156.34, 0.00854724/step, 0.194687 hours remaining, 3652.902344 MB of memory in use. ENERGY: 18000 1833.2596 10343.1933 6899.4105 92.2532 -67942.5858 -503.6092 0.0000 0.0000 22171.1979 -27106.8804 313.3652 -49278.0783 -26757.9698 309.3936 36.5513 90.0348 310872.9032 -12.4193 -12.6735 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 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 18500 TO 310 KELVIN. PRESSURE: 18500 520.246 -336.949 -170.851 -336.949 -346.786 202.942 -170.851 202.942 689.975 GPRESSURE: 18500 472.977 -339.608 -83.7211 -153.988 -253.092 233.155 16.8995 71.5202 652.092 PRESSAVG: 18500 52.0834 70.233 -5.82216 70.233 -11.1854 57.163 -5.82216 57.163 6.93358 GPRESSAVG: 18500 52.1069 69.7925 -4.28778 69.4319 -10.2762 56.3616 -5.39444 58.4028 5.89843 TIMING: 18500 CPU: 160.605, 0.00853107/step Wall: 160.605, 0.00853107/step, 0.193134 hours remaining, 3652.902344 MB of memory in use. ENERGY: 18500 1853.5406 10416.3265 6904.0986 95.2249 -67874.2606 -543.7937 0.0000 0.0000 21874.5617 -27274.3019 309.1726 -49148.8637 -27199.1728 312.1229 287.8117 290.6587 312331.6023 15.9439 15.9097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 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 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 39.1293 -153.161 192.317 -153.161 -192.812 -146.503 192.317 -146.503 742.949 GPRESSURE: 19000 -48.8117 -10.6923 153.334 -155.395 -23.7641 73.2341 252.484 -157.063 635.375 PRESSAVG: 19000 -52.4493 37.4567 38.3914 37.4567 25.3622 46.093 38.3914 46.093 -2.20828 GPRESSAVG: 19000 -50.9723 38.0356 39.1562 33.7604 25.4407 46.245 39.4466 47.2603 -3.24823 TIMING: 19000 CPU: 164.866, 0.00852177/step Wall: 164.866, 0.00852177/step, 0.19174 hours remaining, 3652.902344 MB of memory in use. ENERGY: 19000 1887.2858 10386.0094 6907.8526 79.9872 -68012.8081 -438.1064 0.0000 0.0000 21674.0166 -27515.7630 306.3381 -49189.7795 -27461.0675 310.1429 196.4221 187.5997 311800.0969 -9.7651 -9.5933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 189.168 LDB: ============== END OF LOAD BALANCING =============== 189.168 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 189.17 LDB: ============= START OF LOAD BALANCING ============== 189.51 LDB: Largest compute 128 load 0.064990 is 21.6% of average load 0.301332 LDB: Average compute 0.010219 is 3.4% of average load 0.301332 LDB: TIME 189.513 LOAD: AVG 0.301332 MAX 0.328086 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 189.516 LOAD: AVG 0.301332 MAX 0.328086 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 189.518 LOAD: AVG 0.301332 MAX 0.317847 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 189.52 LDB: =============== DONE WITH MIGRATION ================ 189.522 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 -334.786 388.419 205.411 388.419 -418.071 -14.7682 205.411 -14.7682 457.09 GPRESSURE: 19500 -210.485 224.136 -32.9727 427.602 -459.404 136.81 295.322 16.0513 466.015 PRESSAVG: 19500 4.20147 44.7773 23.9174 44.7773 -75.6531 -0.366853 23.9174 -0.366853 19.3432 GPRESSAVG: 19500 3.12579 43.1492 21.5462 44.9038 -76.5029 -2.09224 27.4577 -0.238021 19.6726 TIMING: 19500 CPU: 169.154, 0.0085758/step Wall: 169.154, 0.0085758/step, 0.191764 hours remaining, 3652.902344 MB of memory in use. ENERGY: 19500 1845.7307 10384.5131 6899.9773 72.5741 -68164.0189 -474.1465 0.0000 0.0000 22014.2230 -27421.1472 311.1465 -49435.3702 -27151.1997 308.5686 -98.5891 -67.9583 312515.5144 -17.3695 -17.9015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 -577.089 -259.954 35.6457 -259.954 211.522 -405.775 35.6457 -405.775 69.1453 GPRESSURE: 20000 -514.76 -138.32 -33.366 -212.052 103.209 -444.446 215.351 -447.558 215.908 PRESSAVG: 20000 -158.232 22.5325 64.0872 22.5325 -111.034 14.0415 64.0872 14.0415 1.37222 GPRESSAVG: 20000 -157.97 23.7796 66.8871 21.1011 -110.139 16.3265 64.9875 13.7652 2.43159 TIMING: 20000 CPU: 173.448, 0.00858754/step Wall: 173.448, 0.00858754/step, 0.190834 hours remaining, 3652.902344 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 1835.2979 10343.8574 6857.1900 86.6626 -68124.3931 -557.9170 0.0000 0.0000 21947.2256 -27612.0764 310.1996 -49559.3020 -27344.2757 309.0646 -98.8071 -65.2146 311319.6401 -89.2977 -88.5589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 -13.2461 -9.26938 262.125 -9.26938 -95.3933 49.5434 262.125 49.5434 372.951 GPRESSURE: 20500 295.247 -62.4205 115.448 -222.609 -88.5468 228.754 272.479 -45.0841 157.119 PRESSAVG: 20500 -77.466 10.2073 -31.1775 10.2073 42.9217 -6.38628 -31.1775 -6.38628 8.13907 GPRESSAVG: 20500 -78.1629 10.4998 -29.856 7.70818 45.5853 -3.56907 -31.6585 -5.86645 6.91271 TIMING: 20500 CPU: 177.724, 0.0085529/step Wall: 177.724, 0.0085529/step, 0.188877 hours remaining, 3652.902344 MB of memory in use. ENERGY: 20500 1882.5142 10352.7049 6887.7007 81.8526 -68111.3628 -502.6752 0.0000 0.0000 21867.6662 -27541.5994 309.0751 -49409.2657 -27377.3536 308.7007 88.1038 121.2730 310473.2766 -8.8017 -8.5550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 202.899 LDB: ============== END OF LOAD BALANCING =============== 202.899 LDB: =============== DONE WITH MIGRATION ================ 202.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 203.242 LDB: Largest compute 128 load 0.063204 is 21.0% of average load 0.301629 LDB: Average compute 0.010267 is 3.4% of average load 0.301629 LDB: TIME 203.246 LOAD: AVG 0.301629 MAX 0.326619 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 203.248 LOAD: AVG 0.301629 MAX 0.326619 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 203.25 LOAD: AVG 0.301629 MAX 0.318176 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 203.253 LDB: =============== DONE WITH MIGRATION ================ 203.254 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 269.3 142.126 294.905 142.126 105.397 -281.565 294.905 -281.565 500.727 GPRESSURE: 21000 336.106 124.859 276.337 110.954 189.466 -233.236 530.184 -241.573 389.253 PRESSAVG: 21000 -7.7501 26.9443 5.79039 26.9443 84.851 -26.5557 5.79039 -26.5557 5.93871 GPRESSAVG: 21000 -7.24336 27.6216 4.78322 25.0365 85.2367 -26.1328 5.2929 -24.2827 5.83177 TIMING: 21000 CPU: 182.034, 0.00862056/step Wall: 182.034, 0.00862056/step, 0.189173 hours remaining, 3652.902344 MB of memory in use. ENERGY: 21000 1846.9979 10309.6161 6947.4752 95.7545 -67929.9266 -624.5006 0.0000 0.0000 21928.6088 -27425.9746 309.9365 -49354.5834 -27267.9935 310.1135 291.8081 304.9418 310482.7186 27.6799 27.9417 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 -212.223 -181.329 -242.437 -181.329 144.787 113.63 -242.437 113.63 80.7573 GPRESSURE: 21500 -286.438 -136.189 -322.369 -181.449 319.283 55.8071 -334.943 115.656 -1.42447 PRESSAVG: 21500 -110.22 -36.0444 -2.62166 -36.0444 -69.5817 -40.0522 -2.62166 -40.0522 -2.73186 GPRESSAVG: 21500 -110.372 -37.3789 -3.57647 -33.9688 -67.9327 -40.6953 0.220449 -38.0994 -2.12717 TIMING: 21500 CPU: 186.35, 0.00863155/step Wall: 186.35, 0.00863155/step, 0.188216 hours remaining, 3652.902344 MB of memory in use. ENERGY: 21500 1873.3294 10301.0887 6889.2275 93.2117 -68060.9143 -525.5081 0.0000 0.0000 21975.0111 -27454.5539 310.5923 -49429.5650 -27258.2387 310.0078 4.4404 10.4738 311513.7356 -60.8447 -60.1438 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 -337.821 75.6889 -408.107 75.6889 -91.0242 -66.7488 -408.107 -66.7488 -120.991 GPRESSURE: 22000 -218.071 -51.7615 -251.541 160.905 23.779 2.62818 -323.372 -146.642 -252.863 PRESSAVG: 22000 -101.898 -31.4407 -19.7528 -31.4407 -125.199 -22.4575 -19.7528 -22.4575 -20.5337 GPRESSAVG: 22000 -102.157 -29.6215 -19.6514 -29.4476 -124.281 -23.1069 -17.6102 -21.2139 -20.7783 TIMING: 22000 CPU: 190.678, 0.0086551/step Wall: 190.678, 0.00865509/step, 0.187527 hours remaining, 3652.902344 MB of memory in use. ENERGY: 22000 1844.9950 10366.0075 6912.7798 92.9069 -67811.9767 -701.4790 0.0000 0.0000 21985.4455 -27311.3210 310.7398 -49296.7665 -27072.7781 309.0306 -183.2787 -149.0516 312429.7634 -82.5435 -82.4054 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 -73.5909 -156.206 -77.6787 -156.206 -328.422 -251.416 -77.6787 -251.416 -116.772 GPRESSURE: 22500 -1.83362 -8.91205 23.5646 -262.22 -319.958 -264.482 -168.154 -139.115 -62.5477 PRESSAVG: 22500 -94.2359 16.0634 24.4532 16.0634 -102.659 -67.7315 24.4532 -67.7315 19.6692 GPRESSAVG: 22500 -92.5404 17.1299 24.9048 13.8113 -100.999 -67.0906 22.2158 -67.6825 18.8678 TIMING: 22500 CPU: 194.964, 0.00857299/step Wall: 194.964, 0.00857299/step, 0.184557 hours remaining, 3652.902344 MB of memory in use. ENERGY: 22500 1845.4789 10310.3024 6938.2156 90.1095 -67772.5008 -780.5318 0.0000 0.0000 22286.9029 -27082.0233 315.0006 -49368.9262 -26706.3451 310.7591 -172.9283 -128.1131 311895.0465 -59.0753 -58.2237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 216.715 LDB: ============== END OF LOAD BALANCING =============== 216.716 LDB: =============== DONE WITH MIGRATION ================ 216.717 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 217.06 LDB: Largest compute 128 load 0.053194 is 17.7% of average load 0.300027 LDB: Average compute 0.010230 is 3.4% of average load 0.300027 LDB: TIME 217.062 LOAD: AVG 0.300027 MAX 0.32567 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 217.065 LOAD: AVG 0.300027 MAX 0.32567 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 217.069 LOAD: AVG 0.300027 MAX 0.316399 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 217.071 LDB: =============== DONE WITH MIGRATION ================ 217.074 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 517.156 -7.46665 530.928 -7.46665 540.642 -324.248 530.928 -324.248 649.363 GPRESSURE: 23000 545.847 -148.78 372.869 -133.748 579.63 -420.186 319.177 -353.886 614.049 PRESSAVG: 23000 -49.4972 -39.2357 -27.971 -39.2357 -97.3457 16.945 -27.971 16.945 7.91358 GPRESSAVG: 23000 -48.899 -37.0448 -26.3505 -42.6006 -96.4961 16.0282 -30.1954 19.1224 6.95557 TIMING: 23000 CPU: 199.278, 0.00862663/step Wall: 199.278, 0.00862663/step, 0.184514 hours remaining, 3652.902344 MB of memory in use. ENERGY: 23000 1800.9401 10264.9007 6878.0363 89.0048 -67755.8133 -601.7111 0.0000 0.0000 22084.4158 -27240.2267 312.1386 -49324.6425 -27064.9584 310.8245 569.0535 579.8418 312707.7018 -46.3098 -46.1465 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 -599.522 -39.9815 302.973 -39.9815 -259.96 -219.299 302.973 -219.299 -645.377 GPRESSURE: 23500 -523.734 -22.0383 252.29 -164.24 -213.276 -284.143 122.755 -178.258 -659.296 PRESSAVG: 23500 -25.9648 -6.8317 23.3046 -6.8317 -2.22677 -18.4803 23.3046 -18.4803 -15.5007 GPRESSAVG: 23500 -26.596 -6.84572 22.2038 -8.06687 -4.14669 -18.6883 21.157 -17.7222 -15.3164 TIMING: 23500 CPU: 203.585, 0.00861458/step Wall: 203.585, 0.00861458/step, 0.18306 hours remaining, 3652.902344 MB of memory in use. ENERGY: 23500 1879.3176 10348.5771 6887.6253 80.4155 -68045.9592 -523.7634 0.0000 0.0000 21950.7732 -27423.0138 310.2497 -49373.7870 -27261.6247 310.2656 -501.6198 -465.4355 312223.2002 -14.5641 -15.3530 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 -414.395 56.7934 109.072 56.7934 -110.061 87.6448 109.072 87.6448 221.086 GPRESSURE: 24000 -360.428 -27.7148 32.2991 6.28305 -118.664 193.32 332.513 -104.073 333.256 PRESSAVG: 24000 -111.955 18.0823 57.8395 18.0823 -33.2689 -7.17761 57.8395 -7.17761 6.50742 GPRESSAVG: 24000 -109.973 20.402 60.1062 20.525 -33.0428 -5.83132 58.0809 -10.2335 7.21183 TIMING: 24000 CPU: 207.86, 0.00855027/step Wall: 207.86, 0.00855027/step, 0.180506 hours remaining, 3652.902344 MB of memory in use. ENERGY: 24000 1876.1151 10387.9499 6889.4698 88.0872 -67752.5579 -702.9015 0.0000 0.0000 22117.7508 -27096.0865 312.6098 -49213.8373 -26782.3569 309.5565 -101.1232 -48.6120 311975.1130 -46.2387 -45.2680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 230.464 LDB: ============== END OF LOAD BALANCING =============== 230.465 LDB: =============== DONE WITH MIGRATION ================ 230.466 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 230.807 LDB: Largest compute 128 load 0.059381 is 19.8% of average load 0.300167 LDB: Average compute 0.010214 is 3.4% of average load 0.300167 LDB: TIME 230.81 LOAD: AVG 0.300167 MAX 0.33146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 230.813 LOAD: AVG 0.300167 MAX 0.33146 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 230.815 LOAD: AVG 0.300167 MAX 0.316509 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 230.817 LDB: =============== DONE WITH MIGRATION ================ 230.82 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 397.724 -123.023 -316.14 -123.023 -504.216 229.853 -316.14 229.853 -693.676 GPRESSURE: 24500 308.162 31.2295 -347.909 -185.323 -461.714 285.71 -325.222 212.392 -685.583 PRESSAVG: 24500 16.112 39.8598 17.2396 39.8598 -100.429 -12.7975 17.2396 -12.7975 -16.1069 GPRESSAVG: 24500 16.6296 42.7477 16.6757 39.5044 -101.674 -13.1852 19.3523 -11.8331 -15.4315 TIMING: 24500 CPU: 212.147, 0.00857329/step Wall: 212.147, 0.00857329/step, 0.179801 hours remaining, 3652.902344 MB of memory in use. ENERGY: 24500 1874.5548 10415.2148 6894.6089 83.2055 -68114.5354 -482.8048 0.0000 0.0000 21958.2484 -27371.5077 310.3554 -49329.7561 -27213.4286 311.4505 -266.7226 -279.7115 311978.9609 -33.4748 -33.4921 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 -154.537 -57.6655 -322.962 -57.6655 173.543 309.603 -322.962 309.603 107.293 GPRESSURE: 25000 -106.227 38.4134 -317.554 -111.567 267.782 195.132 -211.727 204.134 28.7454 PRESSAVG: 25000 -3.7221 48.4868 -1.50783 48.4868 -36.3518 27.048 -1.50783 27.048 -0.650496 GPRESSAVG: 25000 -3.47175 45.5905 -1.30693 48.2697 -33.5676 26.4686 -1.19892 26.4434 -2.51885 TIMING: 25000 CPU: 216.422, 0.00855083/step Wall: 216.422, 0.00855083/step, 0.178142 hours remaining, 3652.902344 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 1840.9577 10306.9026 6846.4668 91.2535 -67832.4988 -600.8285 0.0000 0.0000 21863.1638 -27484.5831 309.0115 -49347.7469 -27318.7414 309.6115 42.0997 63.4334 311986.8434 -13.5748 -13.1861 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 -43.3523 543.04 144.797 543.04 -389.032 -329.424 144.797 -329.424 181.918 GPRESSURE: 25500 -75.7481 239.969 205.911 586.996 -316.24 -258.928 66.1192 -544.876 191.356 PRESSAVG: 25500 -102.954 21.3924 -41.2668 21.3924 -46.516 47.365 -41.2668 47.365 -1.71478 GPRESSAVG: 25500 -104.169 23.1809 -40.3542 24.0343 -48.1183 49.1957 -40.6765 43.9727 -0.967331 TIMING: 25500 CPU: 220.762, 0.0086796/step Wall: 220.762, 0.0086796/step, 0.17962 hours remaining, 3652.902344 MB of memory in use. ENERGY: 25500 1897.7795 10460.5785 6912.5978 78.0439 -67912.3170 -661.5598 0.0000 0.0000 21850.8468 -27374.0303 308.8374 -49224.8771 -27278.9907 309.5144 -83.4888 -66.8774 310981.8072 -50.3951 -51.0850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 244.254 LDB: ============== END OF LOAD BALANCING =============== 244.255 LDB: =============== DONE WITH MIGRATION ================ 244.256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 244.604 LDB: Largest compute 128 load 0.068716 is 22.8% of average load 0.301258 LDB: Average compute 0.010228 is 3.4% of average load 0.301258 LDB: TIME 244.606 LOAD: AVG 0.301258 MAX 0.339251 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 244.609 LOAD: AVG 0.301258 MAX 0.339251 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 244.614 LOAD: AVG 0.301258 MAX 0.317649 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 244.617 LDB: =============== DONE WITH MIGRATION ================ 244.619 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 357.855 231.451 -145.172 231.451 479.267 129.713 -145.172 129.713 1410.04 GPRESSURE: 26000 501.714 236.169 -244.38 221.857 534.992 76.1258 -19.3166 158.752 1385.91 PRESSAVG: 26000 -164.024 72.4507 0.690396 72.4507 -103.038 12.0078 0.690396 12.0078 1.12017 GPRESSAVG: 26000 -162.366 72.4611 -0.0329979 69.6996 -101.944 12.698 1.26846 12.331 -0.196617 TIMING: 26000 CPU: 225.098, 0.0086714/step Wall: 225.098, 0.0086714/step, 0.178246 hours remaining, 3652.902344 MB of memory in use. ENERGY: 26000 1798.0130 10341.2534 6921.7080 80.5004 -68188.4793 -350.8354 0.0000 0.0000 22079.6264 -27318.2135 312.0709 -49397.8399 -27090.2015 309.0348 749.0556 807.5394 311684.2061 -88.6474 -88.1689 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 103.217 230.356 -207.445 230.356 -235.898 -122.367 -207.445 -122.367 -238.894 GPRESSURE: 26500 -29.1573 71.4119 -206.45 318.77 -10.8636 -45.1528 -171.964 -19.5376 -214.532 PRESSAVG: 26500 -90.4652 -80.9015 48.7907 -80.9015 -34.2432 43.5058 48.7907 43.5058 -6.71997 GPRESSAVG: 26500 -90.6724 -81.9737 47.3208 -78.2128 -35.5732 43.8418 50.5257 44.7354 -6.9688 TIMING: 26500 CPU: 229.393, 0.00859145/step Wall: 229.393, 0.00859145/step, 0.175409 hours remaining, 3652.902344 MB of memory in use. ENERGY: 26500 1863.0092 10319.8790 6965.3950 93.7289 -67837.8991 -636.7319 0.0000 0.0000 22136.1092 -27096.5097 312.8693 -49232.6189 -26815.2973 310.5219 -123.8585 -84.8509 310917.3394 -43.8095 -44.4048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27000 TO 310 KELVIN. PRESSURE: 27000 194.486 -112.675 119.327 -112.675 -683.458 -102.738 119.327 -102.738 -202.326 GPRESSURE: 27000 136.774 -160.05 208.325 -4.89971 -464.35 -32.2688 74.6556 -227.637 -263.828 PRESSAVG: 27000 -128.534 -19.9127 -15.9651 -19.9127 -108.957 0.939306 -15.9651 0.939306 -0.260812 GPRESSAVG: 27000 -127.522 -21.0592 -14.8119 -17.1388 -106.413 1.50029 -16.7922 2.21801 0.63457 TIMING: 27000 CPU: 233.686, 0.00858522/step Wall: 233.686, 0.00858522/step, 0.174089 hours remaining, 3652.902344 MB of memory in use. ENERGY: 27000 1905.3861 10343.6459 6968.8483 94.8003 -67877.1377 -626.6231 0.0000 0.0000 21983.8751 -27207.2051 310.7176 -49191.0802 -26950.4910 310.7327 -230.4325 -197.1347 311383.8938 -79.2506 -77.7667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 258.026 LDB: ============== END OF LOAD BALANCING =============== 258.026 LDB: =============== DONE WITH MIGRATION ================ 258.028 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 258.375 LDB: Largest compute 128 load 0.065335 is 21.7% of average load 0.300596 LDB: Average compute 0.010200 is 3.4% of average load 0.300596 LDB: TIME 258.377 LOAD: AVG 0.300596 MAX 0.333201 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 258.38 LOAD: AVG 0.300596 MAX 0.333201 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 258.383 LOAD: AVG 0.300596 MAX 0.317053 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 258.386 LDB: =============== DONE WITH MIGRATION ================ 258.388 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 159.023 416.252 282.778 416.252 -220.762 332.035 282.778 332.035 312.719 GPRESSURE: 27500 305.26 294.226 230.667 322.81 -252.692 382.104 -35.7246 -13.0401 281.689 PRESSAVG: 27500 -13.3509 25.3087 -24.4173 25.3087 -168.612 25.7323 -24.4173 25.7323 -19.3174 GPRESSAVG: 27500 -13.3318 25.0115 -24.9364 24.6458 -170.043 25.3569 -23.3192 23.8751 -17.6967 TIMING: 27500 CPU: 238.033, 0.00869367/step Wall: 238.033, 0.00869367/step, 0.175081 hours remaining, 3652.902344 MB of memory in use. ENERGY: 27500 1821.8779 10352.4435 6916.1707 84.1961 -67687.5463 -689.7164 0.0000 0.0000 21797.9524 -27404.6221 308.0898 -49202.5745 -27243.4905 309.9586 83.6599 111.4190 312808.8692 -67.0936 -67.0239 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 328.706 -88.5333 146.533 -88.5333 -482.004 226.457 146.533 226.457 -384.072 GPRESSURE: 28000 262.625 39.5562 168.693 64.5834 -416.947 346.4 101.176 266.501 -386.924 PRESSAVG: 28000 -1.42363 59.2566 -27.1734 59.2566 -93.1735 5.67659 -27.1734 5.67659 -15.4856 GPRESSAVG: 28000 -1.72993 61.4181 -28.9178 57.1882 -94.5266 5.82809 -26.5993 6.77192 -14.9898 TIMING: 28000 CPU: 242.294, 0.00852328/step Wall: 242.294, 0.00852328/step, 0.170466 hours remaining, 3652.902344 MB of memory in use. ENERGY: 28000 1822.9093 10299.7825 6917.5480 78.8877 -68127.5512 -594.3865 0.0000 0.0000 21693.4675 -27909.3428 306.6130 -49602.8103 -27834.0019 309.1372 -179.1235 -180.4153 311552.0230 -36.6942 -37.0821 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 -140.684 364.694 -126.799 364.694 610.112 74.5756 -126.799 74.5756 1239.94 GPRESSURE: 28500 20.0392 222.696 -76.4788 334.394 492.571 -7.83274 -161.97 170.702 1333.8 PRESSAVG: 28500 -57.2456 23.1189 -59.8401 23.1189 -79.3732 -43.9266 -59.8401 -43.9266 4.35004 GPRESSAVG: 28500 -56.8924 21.2018 -62.2057 22.3125 -79.1765 -42.6687 -59.1195 -44.2497 4.10691 TIMING: 28500 CPU: 246.61, 0.00863079/step Wall: 246.61, 0.00863079/step, 0.171417 hours remaining, 3652.902344 MB of memory in use. ENERGY: 28500 1831.6250 10355.0896 6924.5407 85.1744 -68284.5645 -457.4725 0.0000 0.0000 22042.7045 -27502.9028 311.5491 -49545.6073 -27233.3488 307.0260 569.7883 615.4703 310629.7698 -44.0896 -43.9873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 271.796 LDB: ============== END OF LOAD BALANCING =============== 271.797 LDB: =============== DONE WITH MIGRATION ================ 271.797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 272.144 LDB: Largest compute 128 load 0.073576 is 24.5% of average load 0.300269 LDB: Average compute 0.010207 is 3.4% of average load 0.300269 LDB: TIME 272.146 LOAD: AVG 0.300269 MAX 0.331804 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 272.149 LOAD: AVG 0.300269 MAX 0.331804 PROXIES: TOTAL 1127 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 272.154 LOAD: AVG 0.300269 MAX 0.31681 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 272.156 LDB: =============== DONE WITH MIGRATION ================ 272.158 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 635.531 131.538 -101.732 131.538 -71.7429 59.2026 -101.732 59.2026 247.536 GPRESSURE: 29000 657.68 215.561 -173.759 192.226 -120.071 165.568 32.051 -77.1648 308.231 PRESSAVG: 29000 10.7196 42.8408 -2.29314 42.8408 -0.358253 7.78543 -2.29314 7.78543 25.5008 GPRESSAVG: 29000 9.70326 41.79 -3.2059 43.2938 -2.72755 6.91269 -1.69409 5.06559 25.0854 TIMING: 29000 CPU: 250.933, 0.00864707/step Wall: 250.933, 0.00864707/step, 0.170539 hours remaining, 3652.902344 MB of memory in use. ENERGY: 29000 1832.7098 10406.2795 6896.8362 75.1925 -68091.8064 -405.3720 0.0000 0.0000 22111.8776 -27174.2828 312.5268 -49286.1604 -26951.7917 310.5379 270.4412 281.9466 312898.5423 11.9540 10.6870 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 -38.9992 -111.638 94.3904 -111.638 -321.575 169.867 94.3904 169.867 -363.421 GPRESSURE: 29500 -0.644659 -53.0175 193.345 -37.5148 -374.42 240.09 108.866 271.142 -294.998 PRESSAVG: 29500 20.9602 -25.5191 64.1926 -25.5191 40.0272 33.0921 64.1926 33.0921 5.06779 GPRESSAVG: 29500 18.761 -27.6061 62.4389 -24.8868 39.3391 34.8821 61.6391 33.3778 5.63563 TIMING: 29500 CPU: 255.216, 0.00856534/step Wall: 255.216, 0.00856534/step, 0.167738 hours remaining, 3652.902344 MB of memory in use. ENERGY: 29500 1801.7679 10343.6559 6886.5282 87.8044 -67879.6016 -548.2083 0.0000 0.0000 21760.6766 -27547.3769 307.5629 -49308.0535 -27466.2047 310.2170 -241.3317 -223.3543 312918.9023 22.0184 21.2452 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 218.959 -65.7912 -138.944 -65.7912 -792.32 232.356 -138.944 232.356 27.3781 GPRESSURE: 30000 304.471 -214.022 -78.1851 -248.224 -622.649 -22.9986 -189.441 216.408 -100.572 PRESSAVG: 30000 -153.757 -33.7982 59.6093 -33.7982 -198.084 8.22778 59.6093 8.22778 -11.9904 GPRESSAVG: 30000 -152.392 -36.2526 59.0566 -34.6748 -196.574 7.5071 60.5756 10.5364 -12.3085 TIMING: 30000 CPU: 259.469, 0.00850526/step Wall: 259.469, 0.00850526/step, 0.16538 hours remaining, 3652.902344 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 1809.5093 10385.8308 6870.6212 84.2525 -67939.6046 -579.2400 0.0000 0.0000 21924.0821 -27444.5487 309.8725 -49368.6308 -27194.6929 308.8315 -181.9941 -139.5835 312519.6493 -121.2772 -120.4247 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 -211.367 1.0991 102.067 1.0991 604.936 399.169 102.067 399.169 -103.928 GPRESSURE: 30500 -243.714 40.1417 105.576 -237.099 485.788 441.712 20.6159 478.695 70.0856 PRESSAVG: 30500 -29.3519 -8.0484 -39.7013 -8.0484 -9.50989 35.522 -39.7013 35.522 -2.37215 GPRESSAVG: 30500 -26.9536 -9.09362 -39.9108 -8.88073 -11.2744 34.6235 -43.3175 32.0136 -1.65545 TIMING: 30500 CPU: 263.721, 0.00850549/step Wall: 263.721, 0.00850549/step, 0.164203 hours remaining, 3652.902344 MB of memory in use. ENERGY: 30500 1912.0256 10371.8539 6979.3774 88.5680 -68147.1950 -499.9203 0.0000 0.0000 22179.4523 -27115.8381 313.4819 -49295.2904 -26813.4471 310.1099 96.5470 104.0533 311068.6088 -13.7446 -13.2945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 285.473 LDB: ============== END OF LOAD BALANCING =============== 285.473 LDB: =============== DONE WITH MIGRATION ================ 285.474 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 285.821 LDB: Largest compute 128 load 0.061330 is 20.4% of average load 0.300954 LDB: Average compute 0.010234 is 3.4% of average load 0.300954 LDB: TIME 285.824 LOAD: AVG 0.300954 MAX 0.333155 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 285.826 LOAD: AVG 0.300954 MAX 0.333155 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 285.83 LOAD: AVG 0.300954 MAX 0.317451 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 285.832 LDB: =============== DONE WITH MIGRATION ================ 285.834 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 31000 TO 310 KELVIN. PRESSURE: 31000 -20.21 60.4499 -107.375 60.4499 32.4318 40.0502 -107.375 40.0502 -228.895 GPRESSURE: 31000 -62.0497 103.376 -140.701 103.749 71.3109 -145.266 -22.2232 165.507 -191.293 PRESSAVG: 31000 6.23818 -23.7285 -12.7276 -23.7285 1.81517 29.8635 -12.7276 29.8635 11.4461 GPRESSAVG: 31000 6.3078 -23.2091 -11.7877 -23.5267 2.24413 31.3757 -12.5764 32.1333 9.90784 TIMING: 31000 CPU: 267.998, 0.00855319/step Wall: 267.998, 0.00855319/step, 0.163936 hours remaining, 3652.902344 MB of memory in use. ENERGY: 31000 1878.0255 10246.1573 6927.7514 89.3747 -67843.3764 -619.7602 0.0000 0.0000 21853.9165 -27467.9112 308.8808 -49321.8277 -27353.0328 311.6791 -72.2243 -60.6772 311115.9473 6.4998 6.1533 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 -32.7944 65.4981 228.103 65.4981 -305.278 115.676 228.103 115.676 100.682 GPRESSURE: 31500 -56.8097 30.7555 202.879 69.0403 -185.023 210.016 -27.0983 -27.653 75.4556 PRESSAVG: 31500 -43.9992 -31.8091 -25.3095 -31.8091 -104.25 -27.0803 -25.3095 -27.0803 -7.05182 GPRESSAVG: 31500 -42.9787 -33.1468 -26.0724 -29.4374 -105.732 -24.9397 -26.1449 -29.3012 -7.08418 TIMING: 31500 CPU: 272.257, 0.00851847/step Wall: 272.257, 0.00851847/step, 0.162088 hours remaining, 3652.902344 MB of memory in use. ENERGY: 31500 1838.0428 10307.6386 6949.7416 83.1008 -67878.9375 -488.4743 0.0000 0.0000 21979.4506 -27209.4373 310.6551 -49188.8879 -27063.9559 310.2561 -79.1302 -55.4591 312183.6173 -51.7672 -51.9315 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 99.8394 30.0556 -222.911 30.0556 -91.7229 151.116 -222.911 151.116 199.683 GPRESSURE: 32000 130.216 -143.227 -94.6436 134.961 -45.9681 189.283 -225.978 151.689 215.321 PRESSAVG: 32000 -87.636 -28.268 33.4799 -28.268 -194.6 9.65176 33.4799 9.65176 28.9654 GPRESSAVG: 32000 -86.2301 -29.3278 34.4039 -25.7325 -195.31 8.66064 34.141 8.74184 28.0383 TIMING: 32000 CPU: 276.502, 0.0084907/step Wall: 276.502, 0.0084907/step, 0.16038 hours remaining, 3652.902344 MB of memory in use. ENERGY: 32000 1877.2029 10437.7694 6866.9540 98.6813 -67768.5158 -600.0064 0.0000 0.0000 22013.6373 -27074.2773 311.1382 -49087.9145 -26845.2403 310.3958 69.2665 99.8562 312551.8446 -84.4235 -84.5006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 299.095 LDB: ============== END OF LOAD BALANCING =============== 299.095 LDB: =============== DONE WITH MIGRATION ================ 299.096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 299.434 LDB: Largest compute 128 load 0.062908 is 20.9% of average load 0.300754 LDB: Average compute 0.010224 is 3.4% of average load 0.300754 LDB: TIME 299.437 LOAD: AVG 0.300754 MAX 0.329211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 299.439 LOAD: AVG 0.300754 MAX 0.329211 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 299.443 LOAD: AVG 0.300754 MAX 0.317209 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 299.445 LDB: =============== DONE WITH MIGRATION ================ 299.448 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 -631.484 -27.4765 141.885 -27.4765 -327.579 564.539 141.885 564.539 1079.4 GPRESSURE: 32500 -440.802 -121.968 151.193 7.25425 -353.174 599.1 150.163 378.677 982.864 PRESSAVG: 32500 -0.923905 -55.6943 42.8181 -55.6943 -109.131 14.6245 42.8181 14.6245 -6.5896 GPRESSAVG: 32500 -0.383362 -53.1907 42.7256 -59.1548 -108.576 13.8469 41.0572 14.2052 -6.35245 TIMING: 32500 CPU: 280.778, 0.00855086/step Wall: 280.778, 0.00855086/step, 0.160329 hours remaining, 3652.902344 MB of memory in use. ENERGY: 32500 1885.3997 10371.2221 6937.0387 93.1617 -67761.6683 -713.0854 0.0000 0.0000 21877.5650 -27310.3664 309.2150 -49187.9315 -27227.2962 311.6537 40.1121 62.9627 310860.9426 -38.8814 -38.4371 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 -639.172 58.5927 94.4197 58.5927 -273.577 -54.3659 94.4197 -54.3659 -403.504 GPRESSURE: 33000 -558.593 5.17071 28.9332 77.1259 -231.269 6.76377 7.52882 -58.4977 -405.794 PRESSAVG: 33000 -99.8964 -30.8189 29.2817 -30.8189 -187.335 17.2307 29.2817 17.2307 5.06021 GPRESSAVG: 33000 -100.386 -32.054 31.4731 -31.2122 -186.799 18.8629 26.2508 16.2993 4.65323 TIMING: 33000 CPU: 285.063, 0.00856947/step Wall: 285.063, 0.00856947/step, 0.159487 hours remaining, 3652.902344 MB of memory in use. ENERGY: 33000 1872.4405 10258.5208 6929.3869 88.9543 -67738.7785 -792.6635 0.0000 0.0000 21897.3569 -27484.7826 309.4948 -49382.1395 -27314.9761 309.6228 -438.7508 -398.5520 312113.8498 -94.0571 -94.1771 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 -570.179 9.84712 448.303 9.84712 -335.399 49.7013 448.303 49.7013 -268.077 GPRESSURE: 33500 -571.202 165.083 534.719 -77.7911 -250.721 179.81 305.343 41.4245 -238.728 PRESSAVG: 33500 -119.773 -37.9046 48.6285 -37.9046 -93.48 46.9726 48.6285 46.9726 10.0464 GPRESSAVG: 33500 -117.84 -38.9001 50.4961 -38.4378 -93.8983 48.7702 49.5084 46.9631 11.7995 TIMING: 33500 CPU: 289.364, 0.00860254/step Wall: 289.364, 0.00860254/step, 0.158908 hours remaining, 3652.902344 MB of memory in use. ENERGY: 33500 1864.4083 10344.7672 6892.6859 81.9729 -67702.8484 -783.4604 0.0000 0.0000 21986.0388 -27316.4357 310.7482 -49302.4745 -27016.9644 308.7790 -391.2182 -353.5503 312238.8533 -67.7357 -66.6464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 312.834 LDB: ============== END OF LOAD BALANCING =============== 312.834 LDB: =============== DONE WITH MIGRATION ================ 312.836 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 313.177 LDB: Largest compute 128 load 0.063948 is 21.3% of average load 0.300586 LDB: Average compute 0.010210 is 3.4% of average load 0.300586 LDB: TIME 313.181 LOAD: AVG 0.300586 MAX 0.324022 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 313.183 LOAD: AVG 0.300586 MAX 0.324022 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 313.185 LOAD: AVG 0.300586 MAX 0.316764 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 313.187 LDB: =============== DONE WITH MIGRATION ================ 313.189 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 129.888 -50.8034 -77.0594 -50.8034 -58.5098 228.019 -77.0594 228.019 -208.621 GPRESSURE: 34000 8.27473 167.124 1.65863 -85.4279 97.2327 166.032 -50.3526 251.402 -228.636 PRESSAVG: 34000 -157.115 -40.8846 -3.7791 -40.8846 -138.133 25.2932 -3.7791 25.2932 -5.61288 GPRESSAVG: 34000 -157.633 -42.1506 -5.63388 -40.2149 -135.649 24.3957 -3.40979 24.7109 -5.75368 TIMING: 34000 CPU: 293.672, 0.00861699/step Wall: 293.672, 0.00861699/step, 0.157978 hours remaining, 3652.902344 MB of memory in use. ENERGY: 34000 1856.2285 10322.5879 6959.8170 101.4842 -68129.0537 -444.3022 0.0000 0.0000 21846.2797 -27486.9586 308.7728 -49333.2383 -27335.1893 309.5747 -45.7475 -41.0429 311930.6793 -100.2870 -99.6786 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 -338.752 189.899 -101.892 189.899 34.528 166.969 -101.892 166.969 125.537 GPRESSURE: 34500 -413.2 -35.1148 -22.8275 237.019 52.5095 237.029 89.111 157.404 195.359 PRESSAVG: 34500 -171.259 -70.6925 -69.2769 -70.6925 -146.912 42.3176 -69.2769 42.3176 -7.15898 GPRESSAVG: 34500 -172.996 -72.2761 -69.5705 -68.1187 -144.732 41.9225 -65.7566 42.0633 -7.31453 TIMING: 34500 CPU: 297.934, 0.00852312/step Wall: 297.934, 0.00852312/step, 0.155073 hours remaining, 3652.902344 MB of memory in use. ENERGY: 34500 1874.4150 10355.3077 6928.1059 75.6070 -67845.8023 -752.5385 0.0000 0.0000 21920.7884 -27444.1167 309.8259 -49364.9051 -27311.5748 309.6298 -59.5624 -55.1107 310329.5518 -108.4434 -108.3474 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 -79.8985 -69.198 301.702 -69.198 345.223 -80.3278 301.702 -80.3278 -99.5563 GPRESSURE: 35000 45.4492 20.6504 336.762 -281.523 339.392 -92.0154 140.705 51.3191 -104.492 PRESSAVG: 35000 -88.3189 -32.1428 42.9381 -32.1428 -71.8034 51.7659 42.9381 51.7659 6.50887 GPRESSAVG: 35000 -86.6146 -31.321 43.3131 -31.2385 -71.1986 51.6223 44.1279 52.7604 5.88763 TIMING: 35000 CPU: 302.222, 0.00857594/step Wall: 302.222, 0.00857594/step, 0.154843 hours remaining, 3652.902344 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 1838.6051 10410.3951 6954.0068 78.4639 -67856.1956 -633.6451 0.0000 0.0000 21936.7757 -27271.5942 310.0519 -49208.3699 -27112.1820 310.5432 55.2560 93.4496 310901.0036 -51.2045 -50.6419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 326.54 LDB: ============== END OF LOAD BALANCING =============== 326.54 LDB: =============== DONE WITH MIGRATION ================ 326.541 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 326.883 LDB: Largest compute 128 load 0.051015 is 16.9% of average load 0.302543 LDB: Average compute 0.010248 is 3.4% of average load 0.302543 LDB: TIME 326.886 LOAD: AVG 0.302543 MAX 0.325151 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 326.888 LOAD: AVG 0.302543 MAX 0.325151 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 326.891 LOAD: AVG 0.302543 MAX 0.319151 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 326.893 LDB: =============== DONE WITH MIGRATION ================ 326.896 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 -2.42817 -191.59 90.0596 -191.59 510.962 21.2086 90.0596 21.2086 138.319 GPRESSURE: 35500 29.8676 -413.075 199.161 -80.0745 587.356 -98.5409 43.6169 -268.891 89.2431 PRESSAVG: 35500 -189.706 -44.4484 -25.9925 -44.4484 -74.5827 -21.4475 -25.9925 -21.4475 -0.725127 GPRESSAVG: 35500 -190.063 -45.1935 -28.5964 -44.0122 -74.398 -20.2679 -26.5345 -21.9147 -1.26914 TIMING: 35500 CPU: 306.54, 0.00863674/step Wall: 306.54, 0.00863674/step, 0.154742 hours remaining, 3652.902344 MB of memory in use. ENERGY: 35500 1861.4001 10340.3850 6903.4505 83.8449 -67947.2733 -519.9620 0.0000 0.0000 21898.4380 -27379.7167 309.5100 -49278.1548 -27188.3058 309.8691 215.6179 235.4888 310494.5840 -88.3380 -88.5767 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 6.95242 -57.845 214.254 -57.845 -319.244 -381.105 214.254 -381.105 818.674 GPRESSURE: 36000 32.7224 42.2942 171.019 52.7156 -298.773 -293.74 74.0982 -358.565 842.392 PRESSAVG: 36000 -95.8651 -17.5795 -24.7464 -17.5795 -25.6885 15.9255 -24.7464 15.9255 4.19678 GPRESSAVG: 36000 -96.7848 -16.8654 -24.1297 -15.9004 -25.2887 18.1711 -26.4875 14.2581 3.40731 TIMING: 36000 CPU: 310.869, 0.00865689/step Wall: 310.869, 0.00865689/step, 0.1539 hours remaining, 3652.902344 MB of memory in use. ENERGY: 36000 1872.7735 10270.9471 6948.1026 93.1532 -67948.7441 -496.8406 0.0000 0.0000 21991.8375 -27268.7708 310.8301 -49260.6083 -27135.1624 309.5178 168.7943 192.1138 311147.8435 -39.1189 -39.5554 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 -192.235 -205.92 -21.3864 -205.92 -513.795 -224.819 -21.3864 -224.819 -316.451 GPRESSURE: 36500 -184.743 -303.839 110.304 -193.181 -508.239 -109.033 143.511 -290.086 -230.571 PRESSAVG: 36500 -166.576 -55.2977 17.1954 -55.2977 -52.0149 -66.1078 17.1954 -66.1078 -10.2511 GPRESSAVG: 36500 -166.29 -56.5235 17.4207 -57.333 -51.5701 -65.5239 17.6569 -63.7727 -9.73108 TIMING: 36500 CPU: 315.204, 0.008671/step Wall: 315.204, 0.008671/step, 0.152947 hours remaining, 3652.902344 MB of memory in use. ENERGY: 36500 1946.7063 10395.9004 6904.5330 82.9002 -67837.7409 -507.5398 0.0000 0.0000 22093.3249 -26921.9158 312.2645 -49015.2407 -26704.4504 311.2778 -340.8271 -307.8510 312313.9640 -76.2806 -75.8638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 340.468 LDB: ============== END OF LOAD BALANCING =============== 340.469 LDB: =============== DONE WITH MIGRATION ================ 340.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 340.823 LDB: Largest compute 128 load 0.063694 is 21.2% of average load 0.300503 LDB: Average compute 0.010235 is 3.4% of average load 0.300503 LDB: TIME 340.825 LOAD: AVG 0.300503 MAX 0.338905 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 340.828 LOAD: AVG 0.300503 MAX 0.338905 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 340.833 LOAD: AVG 0.300503 MAX 0.316994 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 340.835 LDB: =============== DONE WITH MIGRATION ================ 340.837 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 286.235 -440.868 607.636 -440.868 331.773 304.359 607.636 304.359 -540.598 GPRESSURE: 37000 261.924 -377.334 514.744 -302.84 363.086 339.874 790.796 245.184 -519.555 PRESSAVG: 37000 14.5434 -23.8747 8.7059 -23.8747 4.24077 3.26133 8.7059 3.26133 -9.03031 GPRESSAVG: 37000 11.3769 -22.2145 7.38406 -22.8333 2.40802 2.63112 8.97529 4.11651 -8.79111 TIMING: 37000 CPU: 319.605, 0.00880176/step Wall: 319.605, 0.00880176/step, 0.154031 hours remaining, 3652.902344 MB of memory in use. ENERGY: 37000 1888.2523 10324.1412 6907.0140 85.8138 -67922.3132 -471.1764 0.0000 0.0000 21868.1830 -27320.0852 309.0824 -49188.2683 -27212.3994 311.4765 25.8037 35.1515 311245.4799 3.2513 1.6646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 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 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 -358.749 164.915 -387.299 164.915 -374.622 -268.508 -387.299 -268.508 -735.991 GPRESSURE: 37500 -270.639 105.217 -346.358 16.9912 -436.222 -230.473 -182.062 -222.222 -679.433 PRESSAVG: 37500 -31.4098 -84.1624 -0.129313 -84.1624 -29.5677 7.70528 -0.129313 7.70528 -9.4103 GPRESSAVG: 37500 -31.2725 -83.7621 -0.931307 -84.4915 -26.8731 8.51739 -2.38199 10.8958 -10.9276 TIMING: 37500 CPU: 323.876, 0.00854146/step Wall: 323.876, 0.00854147/step, 0.148289 hours remaining, 3652.902344 MB of memory in use. ENERGY: 37500 1835.0315 10285.9070 6965.6306 84.4014 -67478.3704 -911.8762 0.0000 0.0000 21984.2146 -27235.0615 310.7224 -49219.2761 -27010.2293 310.3624 -489.7874 -462.0981 311898.7485 -23.4626 -23.0244 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 38.5599 -132.941 325.518 -132.941 -748.586 -206.057 325.518 -206.057 92.4154 GPRESSURE: 38000 41.6967 -141.309 278.65 -225.517 -618.576 -58.0911 246.161 -157.539 -15.3284 PRESSAVG: 38000 -171.163 -86.8037 55.6189 -86.8037 -176.739 -43.3088 55.6189 -43.3088 -14.6266 GPRESSAVG: 38000 -169.743 -89.179 57.086 -88.5702 -175.417 -43.196 57.404 -42.858 -15.2089 TIMING: 38000 CPU: 328.164, 0.00857684/step Wall: 328.164, 0.00857684/step, 0.147712 hours remaining, 3652.902344 MB of memory in use. ENERGY: 38000 1922.7820 10230.8176 6987.1935 77.2319 -67645.5415 -746.4333 0.0000 0.0000 21877.6409 -27296.3088 309.2161 -49173.9498 -27179.0618 310.2337 -205.8701 -197.4024 311675.4287 -120.8427 -120.1230 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 -430.216 -69.0719 -226.844 -69.0719 41.4671 -93.7716 -226.844 -93.7716 811.73 GPRESSURE: 38500 -337.805 -143.759 -71.083 -170.646 28.4443 -171.288 -95.1297 27.3265 710.808 PRESSAVG: 38500 -30.1848 -37.7542 49.0484 -37.7542 -80.8176 -45.3653 49.0484 -45.3653 11.9791 GPRESSAVG: 38500 -32.1936 -37.5464 49.1562 -40.3566 -82.1995 -46.9727 50.1479 -42.0697 11.564 TIMING: 38500 CPU: 332.442, 0.00855633/step Wall: 332.442, 0.00855633/step, 0.146171 hours remaining, 3652.902344 MB of memory in use. ENERGY: 38500 1872.4245 10301.1031 6947.4641 88.6296 -67987.0967 -602.0622 0.0000 0.0000 21803.3018 -27576.2358 308.1654 -49379.5376 -27538.6528 310.0229 140.9939 133.8157 311042.5009 -33.0078 -34.2764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 354.194 LDB: ============== END OF LOAD BALANCING =============== 354.194 LDB: =============== DONE WITH MIGRATION ================ 354.195 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 354.536 LDB: Largest compute 128 load 0.061054 is 20.3% of average load 0.300499 LDB: Average compute 0.010217 is 3.4% of average load 0.300499 LDB: TIME 354.538 LOAD: AVG 0.300499 MAX 0.330541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 354.541 LOAD: AVG 0.300499 MAX 0.330541 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 354.546 LOAD: AVG 0.300499 MAX 0.317026 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 354.549 LDB: =============== DONE WITH MIGRATION ================ 354.55 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 -88.5725 -126.846 -198.55 -126.846 205.87 -22.578 -198.55 -22.578 812.581 GPRESSURE: 39000 -165.267 -44.4253 -119.191 -18.3302 366.373 -201.395 -153.067 168.82 762.771 PRESSAVG: 39000 -134.63 -27.8776 69.9716 -27.8776 -24.716 -11.3524 69.9716 -11.3524 3.8654 GPRESSAVG: 39000 -135.703 -29.559 70.3594 -26.9922 -22.0866 -12.0647 67.9757 -10.2029 4.59413 TIMING: 39000 CPU: 336.713, 0.00854181/step Wall: 336.713, 0.00854181/step, 0.144736 hours remaining, 3652.902344 MB of memory in use. ENERGY: 39000 1816.7862 10290.1043 6955.3181 81.1180 -67879.7073 -467.2188 0.0000 0.0000 21857.2031 -27346.3964 308.9272 -49203.5995 -27171.9367 309.1043 309.9593 321.2925 311513.1805 -51.8268 -51.0651 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 -314.488 217.275 -39.0269 217.275 38.7665 -64.0633 -39.0269 -64.0633 -391.058 GPRESSURE: 39500 -119.293 330.997 -57.0547 66.0311 -137.855 -135.277 -81.7968 190.974 -371.107 PRESSAVG: 39500 -81.9606 -37.9916 55.3491 -37.9916 -73.2315 11.9483 55.3491 11.9483 -3.39495 GPRESSAVG: 39500 -80.9766 -35.1193 56.1917 -38.8043 -76.9183 12.6143 56.1976 11.7849 -4.1561 TIMING: 39500 CPU: 341.394, 0.00936124/step Wall: 341.394, 0.00936124/step, 0.157321 hours remaining, 3652.902344 MB of memory in use. ENERGY: 39500 1859.7101 10276.2777 6904.4561 84.9060 -67581.1823 -783.6607 0.0000 0.0000 22029.6623 -27209.8307 311.3647 -49239.4931 -27054.2755 310.2917 -222.2598 -209.4181 313142.0956 -52.8624 -54.0170 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 124.423 99.2627 -132.353 99.2627 -43.349 408.138 -132.353 408.138 564.724 GPRESSURE: 40000 -15.4108 119.779 -295.773 81.3912 -62.2108 288.628 -80.9413 337.865 726.241 PRESSAVG: 40000 -93.4359 -75.7393 19.7375 -75.7393 -63.5602 10.2999 19.7375 10.2999 -11.0297 GPRESSAVG: 40000 -93.4838 -74.7701 20.17 -77.4638 -64.047 10.3964 20.5797 9.29986 -12.1008 TIMING: 40000 CPU: 345.718, 0.00864712/step Wall: 345.718, 0.00864712/step, 0.144119 hours remaining, 3652.902344 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 1898.1431 10446.6539 6882.1930 91.9486 -67660.4101 -582.6333 0.0000 0.0000 21929.0067 -26995.0981 309.9421 -48924.1048 -26882.3382 311.6387 215.2661 216.2065 312050.9255 -56.0086 -56.5438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 368.327 LDB: ============== END OF LOAD BALANCING =============== 368.327 LDB: =============== DONE WITH MIGRATION ================ 368.328 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 368.669 LDB: Largest compute 128 load 0.060726 is 20.1% of average load 0.301627 LDB: Average compute 0.010216 is 3.4% of average load 0.301627 LDB: TIME 368.672 LOAD: AVG 0.301627 MAX 0.329867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.9 MB LDB: TIME 368.674 LOAD: AVG 0.301627 MAX 0.329867 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: TIME 368.678 LOAD: AVG 0.301627 MAX 0.318153 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3652.9 MB LDB: ============== END OF LOAD BALANCING =============== 368.681 LDB: =============== DONE WITH MIGRATION ================ 368.684 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 -111.349 119.455 -241.79 119.455 -138.931 -371.352 -241.79 -371.352 -768.897 GPRESSURE: 40500 -132.893 293.575 -160.286 122.279 -1.26509 -289.775 -261.826 -458.36 -761.229 PRESSAVG: 40500 -88.0037 -72.8774 41.2077 -72.8774 -76.241 45.4159 41.2077 45.4159 -3.22911 GPRESSAVG: 40500 -88.0419 -72.3776 41.844 -73.4564 -76.6696 46.1103 39.3228 43.7408 -2.16454 TIMING: 40500 CPU: 350.022, 0.00860852/step Wall: 350.022, 0.00860852/step, 0.14228 hours remaining, 3652.902344 MB of memory in use. ENERGY: 40500 1916.8656 10402.0396 6908.3319 89.5301 -67901.7520 -681.9649 0.0000 0.0000 22136.7909 -27130.1587 312.8789 -49266.9497 -26869.7135 310.4571 -339.7255 -298.4621 311443.7498 -55.8246 -55.6253 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 -274.259 -232.803 245.395 -232.803 -54.3486 241.298 245.395 241.298 141.776 GPRESSURE: 41000 -375.405 -146.913 188.131 -160.756 52.5832 266.954 480.838 116.351 129.677 PRESSAVG: 41000 -56.9289 -65.9087 24.7457 -65.9087 23.5692 -16.9748 24.7457 -16.9748 4.75177 GPRESSAVG: 41000 -55.9011 -66.2084 25.3863 -65.546 23.4436 -16.5721 23.4854 -16.6233 5.96781 TIMING: 41000 CPU: 354.314, 0.00858469/step Wall: 354.314, 0.00858469/step, 0.140693 hours remaining, 3652.902344 MB of memory in use. ENERGY: 41000 1866.0619 10408.2495 6902.0608 71.5371 -67963.3759 -544.2357 0.0000 0.0000 22018.7694 -27240.9327 311.2108 -49259.7021 -27102.0907 310.8675 -62.2771 -64.3815 312378.6763 -9.5360 -8.8299 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 -72.3545 -66.1531 378.349 -66.1531 -169.813 -67.3424 378.349 -67.3424 -433.099 GPRESSURE: 41500 -19.0543 -94.8491 377.972 -164.187 -182.317 24.9223 215.308 -339.062 -550.408 PRESSAVG: 41500 36.2532 -14.4993 8.39897 -14.4993 -55.0213 -66.8703 8.39897 -66.8703 -0.289971 GPRESSAVG: 41500 35.7322 -13.8067 6.94669 -16.2415 -54.5974 -66.485 7.40319 -68.5865 -2.71266 TIMING: 41500 CPU: 358.614, 0.00860054/step Wall: 358.614, 0.00860054/step, 0.139759 hours remaining, 3658.902344 MB of memory in use. ENERGY: 41500 1825.0279 10366.4794 6873.3732 100.5808 -67770.6899 -680.5137 0.0000 0.0000 21967.8231 -27317.9191 310.4907 -49285.7422 -27217.4591 310.0686 -225.0886 -250.5930 311745.4671 -6.3527 -7.1926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 382.083 LDB: ============== END OF LOAD BALANCING =============== 382.084 LDB: =============== DONE WITH MIGRATION ================ 382.085 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 382.427 LDB: Largest compute 128 load 0.064614 is 21.5% of average load 0.301093 LDB: Average compute 0.010220 is 3.4% of average load 0.301093 LDB: TIME 382.43 LOAD: AVG 0.301093 MAX 0.328453 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3658.9 MB LDB: TIME 382.433 LOAD: AVG 0.301093 MAX 0.328453 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3658.9 MB LDB: TIME 382.434 LOAD: AVG 0.301093 MAX 0.317485 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3658.9 MB LDB: ============== END OF LOAD BALANCING =============== 382.437 LDB: =============== DONE WITH MIGRATION ================ 382.44 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 -594.322 16.6828 333.166 16.6828 -515.841 110.571 333.166 110.571 -77.0346 GPRESSURE: 42000 -427.755 172.641 275.654 219.506 -370.895 296.668 215.685 -19.9569 -191.093 PRESSAVG: 42000 -73.8723 30.1134 46.2458 30.1134 1.49819 -4.1888 46.2458 -4.1888 14.0869 GPRESSAVG: 42000 -71.6721 30.1385 44.7563 32.0885 -0.2983 -2.92757 44.8703 -2.5769 14.6277 TIMING: 42000 CPU: 362.925, 0.00862086/step Wall: 362.925, 0.00862086/step, 0.138892 hours remaining, 3658.902344 MB of memory in use. ENERGY: 42000 1820.3222 10311.4212 6925.4409 87.5008 -67681.4071 -752.3815 0.0000 0.0000 22189.3596 -27099.7439 313.6219 -49289.1035 -26841.7528 309.4928 -395.7326 -329.9145 310976.8227 -19.4291 -19.1142 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 -412.033 188.137 -354.261 188.137 -321.691 207.868 -354.261 207.868 121.001 GPRESSURE: 42500 -345.083 145.036 -216.151 102.975 -298.497 40.11 -362.445 315.094 128.489 PRESSAVG: 42500 -100.62 -46.2845 -43.6456 -46.2845 -23.6785 -16.0155 -43.6456 -16.0155 0.407432 GPRESSAVG: 42500 -100.551 -44.6407 -43.0151 -48.1747 -23.0814 -18.4203 -44.3957 -16.1491 0.118993 TIMING: 42500 CPU: 367.183, 0.00851712/step Wall: 367.183, 0.00851712/step, 0.136037 hours remaining, 3658.902344 MB of memory in use. ENERGY: 42500 1889.6166 10390.9773 6949.8667 92.8218 -68020.0327 -551.2548 0.0000 0.0000 21994.4161 -27253.5890 310.8666 -49248.0051 -27065.2804 310.6049 -204.2409 -171.6971 309581.5890 -41.2970 -41.1711 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 -82.2532 -146.715 -30.1819 -146.715 -168.031 397.895 -30.1819 397.895 -403.292 GPRESSURE: 43000 -84.0106 -197.577 -7.01617 -115.952 -210.444 343.096 91.3192 516.621 -308.511 PRESSAVG: 43000 -120.117 -41.041 19.2757 -41.041 -50.3074 20.1185 19.2757 20.1185 17.0018 GPRESSAVG: 43000 -120.515 -42.0291 16.704 -39.2443 -49.2216 18.4178 21.7744 20.9114 17.7728 TIMING: 43000 CPU: 371.448, 0.00852876/step Wall: 371.448, 0.00852876/step, 0.135039 hours remaining, 3664.902344 MB of memory in use. ENERGY: 43000 1833.9567 10498.0151 6942.1598 89.9103 -67977.6742 -587.9577 0.0000 0.0000 21898.6944 -27302.8956 309.5137 -49201.5901 -27162.6419 310.2965 -217.8589 -200.9885 309627.9664 -51.1409 -50.6545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 395.768 LDB: ============== END OF LOAD BALANCING =============== 395.768 LDB: =============== DONE WITH MIGRATION ================ 395.769 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 396.113 LDB: Largest compute 128 load 0.051527 is 17.1% of average load 0.300683 LDB: Average compute 0.010242 is 3.4% of average load 0.300683 LDB: TIME 396.116 LOAD: AVG 0.300683 MAX 0.326323 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3664.9 MB LDB: TIME 396.118 LOAD: AVG 0.300683 MAX 0.326323 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3664.9 MB LDB: TIME 396.122 LOAD: AVG 0.300683 MAX 0.317138 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3664.9 MB LDB: ============== END OF LOAD BALANCING =============== 396.125 LDB: =============== DONE WITH MIGRATION ================ 396.126 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 -85.5001 -82.3784 43.7612 -82.3784 -387.276 19.9613 43.7612 19.9613 -424.846 GPRESSURE: 43500 -140.958 -167.8 54.0735 -121.764 -255.519 318.847 17.4706 -111.793 -533.599 PRESSAVG: 43500 -173.658 -3.15958 16.3299 -3.15958 -48.4804 -10.3974 16.3299 -10.3974 3.34921 GPRESSAVG: 43500 -171.097 -2.47375 16.3227 -3.14293 -50.2442 -8.89973 15.6005 -10.3903 2.72785 TIMING: 43500 CPU: 375.772, 0.00864818/step Wall: 375.772, 0.00864818/step, 0.135728 hours remaining, 3670.902344 MB of memory in use. ENERGY: 43500 1886.3828 10316.0503 6917.1488 90.8019 -67623.5651 -789.5374 0.0000 0.0000 21831.2233 -27371.4954 308.5600 -49202.7187 -27225.4193 310.2162 -299.2074 -310.0253 311305.9677 -72.9296 -72.8712 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 -528.398 2.93481 67.9399 2.93481 -642.469 -326.034 67.9399 -326.034 372.197 GPRESSURE: 44000 -530.805 25.7879 -42.6548 70.3953 -493.111 -419.752 12.373 -312.908 334.829 PRESSAVG: 44000 -138.162 -40.8664 72.3077 -40.8664 -81.5695 -16.0479 72.3077 -16.0479 -9.02924 GPRESSAVG: 44000 -139.556 -42.0569 73.6615 -41.9183 -81.1439 -16.3112 69.4693 -15.1766 -7.83103 TIMING: 44000 CPU: 380.033, 0.0085232/step Wall: 380.033, 0.0085232/step, 0.132583 hours remaining, 3670.902344 MB of memory in use. ENERGY: 44000 1854.3529 10266.2746 6952.1575 91.9651 -67707.7246 -781.7063 0.0000 0.0000 21936.3872 -27388.2936 310.0464 -49324.6808 -27195.8968 310.8385 -266.2234 -229.6956 310337.8046 -76.2536 -76.1769 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 620.419 -276.84 -29.3859 -276.84 -27.5581 -73.1309 -29.3859 -73.1309 -815.37 GPRESSURE: 44500 590.222 -203.281 -70.2661 -150.114 35.4776 -34.9132 -169.292 -40.2023 -897.796 PRESSAVG: 44500 31.1157 -80.5603 36.619 -80.5603 37.0948 -7.31126 36.619 -7.31126 -7.16619 GPRESSAVG: 44500 31.3808 -79.5098 36.4857 -80.1425 34.3267 -6.44651 35.4734 -6.36644 -5.85087 TIMING: 44500 CPU: 384.312, 0.00855785/step Wall: 384.312, 0.00855785/step, 0.131933 hours remaining, 3670.902344 MB of memory in use. ENERGY: 44500 1862.3889 10285.8062 6898.2407 80.6825 -67571.4929 -784.3218 0.0000 0.0000 21776.3492 -27452.3471 307.7844 -49228.6963 -27449.3587 310.3370 -74.1697 -90.6986 310259.3057 20.3481 19.9522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 409.476 LDB: ============== END OF LOAD BALANCING =============== 409.476 LDB: =============== DONE WITH MIGRATION ================ 409.477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 409.823 LDB: Largest compute 128 load 0.051129 is 17.0% of average load 0.301286 LDB: Average compute 0.010258 is 3.4% of average load 0.301286 LDB: TIME 409.826 LOAD: AVG 0.301286 MAX 0.336538 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.9 MB LDB: TIME 409.828 LOAD: AVG 0.301286 MAX 0.336538 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3670.9 MB LDB: TIME 409.834 LOAD: AVG 0.301286 MAX 0.317746 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3670.9 MB LDB: ============== END OF LOAD BALANCING =============== 409.837 LDB: =============== DONE WITH MIGRATION ================ 409.839 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 -38.2999 -33.8037 172.633 -33.8037 -321.39 31.4212 172.633 31.4212 700.713 GPRESSURE: 45000 -85.3943 -62.9616 211.062 -122.004 -76.8247 42.7792 199.046 280.872 550.051 PRESSAVG: 45000 15.456 -67.0774 -29.4514 -67.0774 52.7264 17.7381 -29.4514 17.7381 -7.20448 GPRESSAVG: 45000 17.5377 -67.0171 -27.9362 -68.6329 52.4518 18.6392 -27.9833 16.0181 -7.75377 TIMING: 45000 CPU: 388.616, 0.00860723/step Wall: 388.616, 0.00860723/step, 0.131499 hours remaining, 3670.902344 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 1848.0802 10314.4740 6966.2967 79.3443 -68013.8174 -756.2937 0.0000 0.0000 22176.4417 -27385.4742 313.4393 -49561.9159 -27140.9953 308.9544 113.6744 129.2774 310245.2029 20.3260 20.7453 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 1144.8 -200.954 188.729 -200.954 543.758 -181.511 188.729 -181.511 661.475 GPRESSURE: 45500 1146.8 -114.193 -15.7225 -72.2132 605.404 -204.387 180.27 -139.773 704.62 PRESSAVG: 45500 10.0223 -49.896 46.9866 -49.896 -33.4119 -64.2999 46.9866 -64.2999 6.65788 GPRESSAVG: 45500 10.6426 -51.9098 46.0081 -48.6988 -33.238 -65.0051 46.0442 -68.3886 8.4082 TIMING: 45500 CPU: 392.888, 0.00854316/step Wall: 392.888, 0.00854316/step, 0.129334 hours remaining, 3670.902344 MB of memory in use. ENERGY: 45500 1872.5794 10296.6850 6924.3599 94.4323 -68180.9062 -312.9199 0.0000 0.0000 21972.2867 -27333.4828 310.5538 -49305.7695 -27072.9000 308.5575 783.3446 818.9413 311557.0842 -5.5772 -4.7291 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 4.22076 -319.493 161.866 -319.493 -478.602 156.701 161.866 156.701 114.488 GPRESSURE: 46000 -231.095 -176.458 154.239 -272.995 -179.931 267.231 247.151 132.352 65.4054 PRESSAVG: 46000 -79.4586 -34.054 -1.09786 -34.054 -124.133 -6.50519 -1.09786 -6.50519 -4.33266 GPRESSAVG: 46000 -78.3391 -34.1145 -2.58103 -33.368 -120.764 -6.436 -0.282241 -5.05762 -6.02555 TIMING: 46000 CPU: 397.143, 0.00851007/step Wall: 397.143, 0.00851007/step, 0.127651 hours remaining, 3670.902344 MB of memory in use. ENERGY: 46000 1856.8015 10400.7017 6908.2401 84.0778 -67879.1806 -465.9439 0.0000 0.0000 21805.2869 -27290.0166 308.1934 -49095.3035 -27228.7142 309.9660 -119.9645 -115.2072 311137.4336 -69.3080 -68.3762 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 273.547 28.4866 -465.782 28.4866 238.362 -141.479 -465.782 -141.479 -134.265 GPRESSURE: 46500 296.33 117.751 -513.068 -80.5888 265.292 -122.046 -387.576 -11.9677 -148.589 PRESSAVG: 46500 50.6725 -18.0738 32.5344 -18.0738 -22.2642 -25.0213 32.5344 -25.0213 -0.538625 GPRESSAVG: 46500 51.3368 -20.2345 33.2409 -15.1674 -23.0952 -26.7516 32.6094 -22.6354 -0.468354 TIMING: 46500 CPU: 401.417, 0.0085486/step Wall: 401.417, 0.0085486/step, 0.127042 hours remaining, 3670.902344 MB of memory in use. ENERGY: 46500 1827.6754 10403.9594 6871.0831 81.7551 -68016.3850 -505.9636 0.0000 0.0000 22169.4155 -27168.4602 313.3400 -49337.8757 -27001.2636 310.4320 125.8813 137.6772 312003.5002 9.2899 9.2578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 423.166 LDB: ============== END OF LOAD BALANCING =============== 423.166 LDB: =============== DONE WITH MIGRATION ================ 423.168 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 423.509 LDB: Largest compute 128 load 0.053979 is 18.0% of average load 0.300415 LDB: Average compute 0.010224 is 3.4% of average load 0.300415 LDB: TIME 423.513 LOAD: AVG 0.300415 MAX 0.334556 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.9 MB LDB: TIME 423.514 LOAD: AVG 0.300415 MAX 0.334556 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3670.9 MB LDB: TIME 423.518 LOAD: AVG 0.300415 MAX 0.316856 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3670.9 MB LDB: ============== END OF LOAD BALANCING =============== 423.521 LDB: =============== DONE WITH MIGRATION ================ 423.522 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 -136.701 -340.945 -328.613 -340.945 -355.528 -223.692 -328.613 -223.692 155.118 GPRESSURE: 47000 -185.539 -169.975 -94.0559 -193.427 -328.736 -130.66 -499.577 -228.208 187.094 PRESSAVG: 47000 18.1813 2.30631 32.6538 2.30631 -98.7788 9.81857 32.6538 9.81857 8.56862 GPRESSAVG: 47000 15.9986 -0.48371 32.8017 3.36073 -97.734 12.4998 33.2931 11.5331 8.80165 TIMING: 47000 CPU: 405.734, 0.00863403/step Wall: 405.734, 0.00863403/step, 0.127112 hours remaining, 3670.902344 MB of memory in use. ENERGY: 47000 1890.9932 10240.8066 6896.6707 79.8166 -67748.5485 -553.7235 0.0000 0.0000 21996.5848 -27197.4001 310.8972 -49193.9849 -26931.6667 310.5042 -112.3707 -109.0603 312314.6261 -24.0096 -24.3112 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 -163.753 -217.991 451.897 -217.991 377.051 -254.023 451.897 -254.023 894.58 GPRESSURE: 47500 -92.0593 56.2975 544.724 -130.907 261.994 -12.7447 121.743 -375.86 916.086 PRESSAVG: 47500 50.6781 -51.7181 -18.7891 -51.7181 20.1841 20.0561 -18.7891 20.0561 -7.80862 GPRESSAVG: 47500 50.3225 -49.8553 -19.1057 -50.1926 19.5562 18.7684 -20.3672 19.0596 -6.93296 TIMING: 47500 CPU: 410.021, 0.00857376/step Wall: 410.021, 0.00857376/step, 0.125034 hours remaining, 3670.902344 MB of memory in use. ENERGY: 47500 1823.9015 10353.5176 6945.7362 83.6065 -67638.0105 -656.5324 0.0000 0.0000 21841.2208 -27246.5602 308.7013 -49087.7810 -27138.8318 310.4574 369.2929 362.0071 311232.0230 21.0179 20.9819 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 77.902 7.31105 532.055 7.31105 151.609 134.314 532.055 134.314 398.399 GPRESSURE: 48000 -2.52331 18.5711 530.861 66.545 225.948 216.35 336.055 209.847 505.964 PRESSAVG: 48000 70.7632 -5.13438 37.525 -5.13438 61.1563 -19.7427 37.525 -19.7427 8.55445 GPRESSAVG: 48000 70.1018 -5.08802 35.1774 -6.24612 60.6376 -20.0646 40.4969 -19.0987 7.68735 TIMING: 48000 CPU: 414.313, 0.00858374/step Wall: 414.313, 0.00858374/step, 0.123987 hours remaining, 3670.902344 MB of memory in use. ENERGY: 48000 1869.7041 10312.1590 6863.5802 81.1401 -67998.9825 -468.5286 0.0000 0.0000 21999.1780 -27341.7497 310.9339 -49340.9277 -27143.9215 309.8462 209.3035 243.1293 309794.4889 46.8247 46.1422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 436.912 LDB: ============== END OF LOAD BALANCING =============== 436.912 LDB: =============== DONE WITH MIGRATION ================ 436.913 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 437.254 LDB: Largest compute 128 load 0.049813 is 16.5% of average load 0.301602 LDB: Average compute 0.010301 is 3.4% of average load 0.301602 LDB: TIME 437.257 LOAD: AVG 0.301602 MAX 0.328537 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.9 MB LDB: TIME 437.26 LOAD: AVG 0.301602 MAX 0.328537 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3670.9 MB LDB: TIME 437.262 LOAD: AVG 0.301602 MAX 0.318169 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3670.9 MB LDB: ============== END OF LOAD BALANCING =============== 437.265 LDB: =============== DONE WITH MIGRATION ================ 437.268 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 -359.478 110.913 -58.4249 110.913 -5.21822 -239.766 -58.4249 -239.766 -268.082 GPRESSURE: 48500 -405.959 220.524 -62.8856 35.7725 -83.1563 -160.36 -50.9291 -485.97 -115.608 PRESSAVG: 48500 -23.9687 -19.9549 25.9944 -19.9549 37.4093 -38.7603 25.9944 -38.7603 -8.65233 GPRESSAVG: 48500 -24.5797 -20.4971 25.1152 -18.1929 38.3917 -39.0048 28.5559 -37.415 -8.38532 TIMING: 48500 CPU: 418.617, 0.00860957/step Wall: 418.617, 0.00860957/step, 0.123165 hours remaining, 3670.902344 MB of memory in use. ENERGY: 48500 1900.7633 10302.5782 6919.9616 82.8113 -67591.9303 -735.7593 0.0000 0.0000 21850.3802 -27271.1951 308.8308 -49121.5753 -27154.3785 310.5679 -210.9260 -201.5747 311056.9211 1.5961 1.8089 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 50.983 242.102 24.588 242.102 -825.367 -229.28 24.588 -229.28 815.209 GPRESSURE: 49000 110.198 107.239 92.2054 200.488 -709.054 -199.557 9.82514 -225.089 721.203 PRESSAVG: 49000 17.5296 -49.3295 -8.43405 -49.3295 -44.6102 -30.38 -8.43405 -30.38 -2.27306 GPRESSAVG: 49000 17.7196 -48.9739 -7.45903 -49.48 -43.7799 -32.1297 -7.88812 -28.6333 -1.85048 TIMING: 49000 CPU: 422.876, 0.00851632/step Wall: 422.876, 0.00851632/step, 0.120648 hours remaining, 3670.902344 MB of memory in use. ENERGY: 49000 1840.7340 10203.6716 6851.6947 86.1872 -67570.3517 -637.3865 0.0000 0.0000 21854.1857 -27371.2650 308.8846 -49225.4507 -27228.7308 309.5977 13.6084 40.7823 312292.7110 -9.7846 -9.3036 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 289.024 63.3664 -210.096 63.3664 -435.14 -234.346 -210.096 -234.346 80.7045 GPRESSURE: 49500 150.901 115.998 -216.336 -24.4016 -410.845 -165.911 -382.707 -307.498 128.043 PRESSAVG: 49500 29.4991 -58.5962 -19.7192 -58.5962 -10.6954 -32.8795 -19.7192 -32.8795 7.00094 GPRESSAVG: 49500 30.5356 -57.0972 -17.8437 -58.7901 -11.8625 -33.009 -21.6307 -34.1673 5.18501 TIMING: 49500 CPU: 427.135, 0.00851957/step Wall: 427.135, 0.00851957/step, 0.119511 hours remaining, 3670.902344 MB of memory in use. ENERGY: 49500 1878.0779 10457.2060 6924.3984 88.8756 -67938.5780 -622.4481 0.0000 0.0000 21843.4416 -27369.0266 308.7327 -49212.4682 -27237.5628 309.0369 -21.8039 -43.9672 312542.3395 8.6016 7.9527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 450.596 LDB: ============== END OF LOAD BALANCING =============== 450.596 LDB: =============== DONE WITH MIGRATION ================ 450.597 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 450.939 LDB: Largest compute 128 load 0.060659 is 20.3% of average load 0.299131 LDB: Average compute 0.010217 is 3.4% of average load 0.299131 LDB: TIME 450.941 LOAD: AVG 0.299131 MAX 0.325854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.9 MB LDB: TIME 450.944 LOAD: AVG 0.299131 MAX 0.325854 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3670.9 MB LDB: TIME 450.948 LOAD: AVG 0.299131 MAX 0.315618 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3670.9 MB LDB: ============== END OF LOAD BALANCING =============== 450.95 LDB: =============== DONE WITH MIGRATION ================ 450.952 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 -194.094 155.569 53.824 155.569 -28.0549 212.078 53.824 212.078 160.611 GPRESSURE: 50000 -239.817 -89.5968 83.6968 200.028 -3.47119 220.511 63.0785 207.057 179.125 PRESSAVG: 50000 41.6654 -36.8693 -13.0576 -36.8693 -55.9532 -81.2406 -13.0576 -81.2406 -8.69092 GPRESSAVG: 50000 42.8548 -39.4751 -11.3458 -37.8051 -57.5109 -83.3287 -10.7659 -77.4021 -7.73399 TIMING: 50000 CPU: 431.408, 0.00854601/step Wall: 431.408, 0.00854601/step, 0.118695 hours remaining, 3670.902344 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 1855.0126 10354.5619 6903.7898 88.5652 -67728.0721 -521.2392 0.0000 0.0000 21979.6742 -27067.7076 310.6582 -49047.3818 -26887.6547 311.1368 -20.5124 -21.3878 311284.8457 -7.6596 -7.4634 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 405.994 -75.2858 -380.021 -75.2858 676.74 -274.838 -380.021 -274.838 860.706 GPRESSURE: 50500 404.151 -108.766 -465.871 -7.23015 627.703 -79.2157 -263.187 -255.09 1014.33 PRESSAVG: 50500 50.7664 -42.7607 -59.8972 -42.7607 -29.3056 -0.803287 -59.8972 -0.803287 1.48111 GPRESSAVG: 50500 48.1869 -41.7849 -60.7764 -44.6057 -28.9747 -1.71886 -61.1647 -2.25692 1.0624 TIMING: 50500 CPU: 435.713, 0.00860834/step Wall: 435.713, 0.00860834/step, 0.118365 hours remaining, 3670.902344 MB of memory in use. ENERGY: 50500 1885.2510 10317.9763 6960.4081 95.9165 -67706.4113 -525.1250 0.0000 0.0000 21840.7983 -27131.1862 308.6954 -48971.9845 -26973.6029 311.7256 647.8134 682.0619 310507.5196 7.6473 6.7582 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 290.951 -270.313 -261.522 -270.313 -200.706 76.6948 -261.522 76.6948 313.309 GPRESSURE: 51000 301.843 48.6076 -273.136 -307.175 -267.445 -0.835326 -191.625 47.5522 380.538 PRESSAVG: 51000 -62.9137 -44.0819 -61.2048 -44.0819 -82.8261 55.2564 -61.2048 55.2564 -4.15738 GPRESSAVG: 51000 -62.7747 -42.2214 -60.6345 -44.6468 -84.1948 53.0635 -60.8792 55.2304 -3.12442 TIMING: 51000 CPU: 440.023, 0.00862005/step Wall: 440.023, 0.00862005/step, 0.117329 hours remaining, 3670.902344 MB of memory in use. ENERGY: 51000 1845.2276 10179.8943 6891.5669 79.6037 -67751.6888 -531.0683 0.0000 0.0000 21994.9597 -27291.5049 310.8743 -49286.4647 -27169.3637 309.6563 134.5182 138.3120 311422.5707 -49.9657 -50.0313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 464.339 LDB: ============== END OF LOAD BALANCING =============== 464.339 LDB: =============== DONE WITH MIGRATION ================ 464.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 464.683 LDB: Largest compute 128 load 0.058090 is 19.3% of average load 0.301135 LDB: Average compute 0.010237 is 3.4% of average load 0.301135 LDB: TIME 464.685 LOAD: AVG 0.301135 MAX 0.325473 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3670.9 MB LDB: TIME 464.688 LOAD: AVG 0.301135 MAX 0.325473 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3670.9 MB LDB: TIME 464.692 LOAD: AVG 0.301135 MAX 0.317389 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3670.9 MB LDB: ============== END OF LOAD BALANCING =============== 464.694 LDB: =============== DONE WITH MIGRATION ================ 464.696 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 -306.524 -162.35 -70.8205 -162.35 86.7822 -185.684 -70.8205 -185.684 44.8106 GPRESSURE: 51500 -172.132 -26.64 3.44676 -289.472 127.004 -278.869 -69.2158 -144.223 8.76969 PRESSAVG: 51500 -45.4153 -79.8786 -56.205 -79.8786 -45.465 64.048 -56.205 64.048 10.6578 GPRESSAVG: 51500 -46.0105 -80.0585 -56.4795 -80.4553 -45.377 63.3051 -56.2607 64.4381 9.21791 TIMING: 51500 CPU: 444.329, 0.00861248/step Wall: 444.329, 0.00861248/step, 0.116029 hours remaining, 3676.902344 MB of memory in use. ENERGY: 51500 1838.4010 10272.6032 6919.1423 81.8302 -67805.0895 -608.1988 0.0000 0.0000 22121.8302 -27179.4812 312.6674 -49301.3115 -26946.3529 310.3540 -58.3105 -12.1195 311420.7168 -26.7408 -27.3898 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 -332.282 193.284 -277.536 193.284 -366.576 180.96 -277.536 180.96 -517.048 GPRESSURE: 52000 -321.891 315.343 -192.879 133.773 -313.012 234.657 -196.367 24.3389 -558.735 PRESSAVG: 52000 -30.2627 -52.6331 -103.065 -52.6331 37.54 62.8028 -103.065 62.8028 -13.2356 GPRESSAVG: 52000 -28.3974 -52.3837 -103.213 -51.7969 34.7034 62.3414 -102.338 63.1982 -12.8335 TIMING: 52000 CPU: 448.602, 0.0085461/step Wall: 448.602, 0.0085461/step, 0.113948 hours remaining, 3676.902344 MB of memory in use. ENERGY: 52000 1867.1668 10311.9545 6950.8780 80.6240 -67807.2739 -788.1137 0.0000 0.0000 21823.5536 -27561.2106 308.4516 -49384.7642 -27448.7077 310.0033 -405.3020 -397.8794 312348.6297 -1.9861 -2.1758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 -646.74 -248.353 -91.1962 -248.353 -290.195 218.669 -91.1962 218.669 -243.69 GPRESSURE: 52500 -431.925 -174.579 -48.1857 -333.561 -521.329 172.315 -21.6407 161.818 -139.785 PRESSAVG: 52500 -94.6209 -40.439 -57.3329 -40.439 -138.128 52.0207 -57.3329 52.0207 0.590445 GPRESSAVG: 52500 -94.7524 -43.4732 -57.5017 -39.666 -138.499 49.9932 -56.449 53.585 2.13945 TIMING: 52500 CPU: 452.878, 0.00855135/step Wall: 452.878, 0.00855135/step, 0.11283 hours remaining, 3676.902344 MB of memory in use. ENERGY: 52500 1875.6561 10404.2656 6939.1697 87.3425 -67741.8712 -838.8175 0.0000 0.0000 21991.6654 -27282.5895 310.8277 -49274.2549 -27137.9793 309.0230 -393.5416 -364.3466 311673.7722 -77.3862 -77.0373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 478.02 LDB: ============== END OF LOAD BALANCING =============== 478.02 LDB: =============== DONE WITH MIGRATION ================ 478.021 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 478.365 LDB: Largest compute 128 load 0.068314 is 22.8% of average load 0.299925 LDB: Average compute 0.010236 is 3.4% of average load 0.299925 LDB: TIME 478.368 LOAD: AVG 0.299925 MAX 0.328919 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.9 MB LDB: TIME 478.37 LOAD: AVG 0.299925 MAX 0.328919 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.9 MB LDB: TIME 478.374 LOAD: AVG 0.299925 MAX 0.316391 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.9 MB LDB: ============== END OF LOAD BALANCING =============== 478.377 LDB: =============== DONE WITH MIGRATION ================ 478.38 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53000 TO 310 KELVIN. PRESSURE: 53000 -27.6589 -273.641 -539.719 -273.641 -109.107 -203.782 -539.719 -203.782 443.266 GPRESSURE: 53000 69.7985 -275.286 -428.036 -496.301 -195.1 -263.308 -379.843 -162.169 564.152 PRESSAVG: 53000 -11.3837 -23.0044 -23.7475 -23.0044 -5.35182 -28.4444 -23.7475 -28.4444 -2.73776 GPRESSAVG: 53000 -10.4105 -21.5225 -22.3387 -23.7879 -5.08628 -27.7084 -22.9122 -29.3048 -3.0291 TIMING: 53000 CPU: 457.154, 0.00855375/step Wall: 457.154, 0.00855375/step, 0.111674 hours remaining, 3676.902344 MB of memory in use. ENERGY: 53000 1826.1039 10351.1612 6905.5353 81.4615 -68113.8747 -432.7265 0.0000 0.0000 22048.8028 -27333.5366 311.6353 -49382.3394 -27104.1949 309.6573 102.1670 146.2837 311490.1262 -6.4911 -6.1753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -100.197 216.153 -171.399 216.153 -469.244 -82.1384 -171.399 -82.1384 -922.513 GPRESSURE: 53500 40.5555 271.399 -225.842 193.548 -442.068 -107.035 -102.961 49.6704 -877.838 PRESSAVG: 53500 50.4237 -28.2962 -37.6017 -28.2962 -93.8277 -24.2248 -37.6017 -24.2248 10.2737 GPRESSAVG: 53500 50.2102 -27.9422 -38.9691 -30.2865 -91.9708 -24.1215 -36.9535 -22.5682 11.1563 TIMING: 53500 CPU: 461.416, 0.00852283/step Wall: 461.416, 0.00852283/step, 0.110087 hours remaining, 3676.902344 MB of memory in use. ENERGY: 53500 1876.6959 10320.7034 6900.9175 99.1132 -67745.1324 -646.1923 0.0000 0.0000 21918.2954 -27275.5993 309.7907 -49193.8947 -27107.7691 310.6185 -497.3179 -426.4500 311570.2876 -11.0434 -10.2014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 56.4118 115.254 115.504 115.254 308.914 -289.551 115.504 -289.551 -95.5202 GPRESSURE: 54000 295.102 79.5205 90.6847 117.295 259.268 -136.296 -156.384 -371.9 -128.543 PRESSAVG: 54000 24.2865 -4.48304 -27.9044 -4.48304 -107.805 7.23905 -27.9044 7.23905 9.28449 GPRESSAVG: 54000 23.7828 -6.69108 -27.6511 -6.11527 -107.302 6.89913 -28.6196 9.68175 10.6319 TIMING: 54000 CPU: 465.654, 0.00847569/step Wall: 465.654, 0.00847569/step, 0.1083 hours remaining, 3676.902344 MB of memory in use. ENERGY: 54000 1890.6323 10368.3363 6854.8634 79.7837 -67634.0208 -563.3278 0.0000 0.0000 21955.3797 -27048.3531 310.3148 -49003.7328 -26869.8150 311.9162 89.9350 141.9424 311017.4821 -24.7446 -24.2959 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 113.477 -113.067 137.945 -113.067 465.868 -173.487 137.945 -173.487 -319.088 GPRESSURE: 54500 137.935 45.1182 138.269 -245.8 458.84 103.132 45.3455 -97.6237 -240.163 PRESSAVG: 54500 0.127129 -52.4867 9.99524 -52.4867 -47.2164 43.1717 9.99524 43.1717 13.9085 GPRESSAVG: 54500 -0.139527 -50.5446 10.2671 -53.8239 -46.0915 41.926 12.2063 42.576 13.9418 TIMING: 54500 CPU: 469.929, 0.00854965/step Wall: 469.929, 0.00854965/step, 0.108058 hours remaining, 3676.902344 MB of memory in use. ENERGY: 54500 1833.0701 10442.8161 6926.0485 89.0560 -68023.8158 -454.7161 0.0000 0.0000 21998.4926 -27189.0486 310.9242 -49187.5412 -27048.1705 311.1456 86.7524 118.8706 311427.9602 -11.0603 -10.7631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 491.678 LDB: ============== END OF LOAD BALANCING =============== 491.678 LDB: =============== DONE WITH MIGRATION ================ 491.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 492.027 LDB: Largest compute 128 load 0.052820 is 17.6% of average load 0.300153 LDB: Average compute 0.010239 is 3.4% of average load 0.300153 LDB: TIME 492.03 LOAD: AVG 0.300153 MAX 0.332758 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.9 MB LDB: TIME 492.032 LOAD: AVG 0.300153 MAX 0.332758 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.9 MB LDB: TIME 492.038 LOAD: AVG 0.300153 MAX 0.316318 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.9 MB LDB: ============== END OF LOAD BALANCING =============== 492.041 LDB: =============== DONE WITH MIGRATION ================ 492.042 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 10.6416 107.451 38.6876 107.451 -314.534 496.812 38.6876 496.812 -162.871 GPRESSURE: 55000 244.187 68.4963 72.2934 86.5229 -362.707 503.973 -18.3812 547.666 -258.66 PRESSAVG: 55000 -10.4706 -76.9123 -9.05154 -76.9123 -105.362 28.9118 -9.05154 28.9118 -1.39393 GPRESSAVG: 55000 -9.21954 -78.1524 -7.47629 -74.59 -106.565 28.4367 -7.91188 31.8417 -1.27038 TIMING: 55000 CPU: 474.234, 0.00861139/step Wall: 474.234, 0.00861139/step, 0.107642 hours remaining, 3676.902344 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 1870.9367 10328.8349 6881.1364 84.9879 -67826.0758 -619.7538 0.0000 0.0000 21816.2595 -27463.6742 308.3485 -49279.9338 -27330.5296 310.5027 -155.5878 -125.7266 311988.8539 -39.0756 -39.0185 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 342.1 253.415 -91.7123 253.415 -36.1406 157.05 -91.7123 157.05 -612.27 GPRESSURE: 55500 327.88 172.672 96.0134 303.416 22.5465 98.9041 112.936 155.144 -583.966 PRESSAVG: 55500 -54.886 -31.5478 -24.0633 -31.5478 -157.05 20.9631 -24.0633 20.9631 -2.03703 GPRESSAVG: 55500 -54.3307 -32.1379 -24.4447 -31.9744 -155.052 20.2578 -25.3915 22.1807 -2.21979 TIMING: 55500 CPU: 478.494, 0.00851997/step Wall: 478.494, 0.00851997/step, 0.105316 hours remaining, 3676.902344 MB of memory in use. ENERGY: 55500 1879.8983 10266.9743 6852.4463 94.9221 -68076.4825 -402.6956 0.0000 0.0000 22083.2991 -27301.6380 312.1228 -49384.9371 -26966.9691 308.3113 -102.1037 -77.8464 311741.6958 -71.3243 -70.5342 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 -631.666 26.6098 239.289 26.6098 -68.6934 147.457 239.289 147.457 -211.255 GPRESSURE: 56000 -593 -120.824 71.2418 -166.144 -49.4908 269.78 99.7127 154.249 -189.403 PRESSAVG: 56000 -4.97112 -55.3982 16.3078 -55.3982 -67.8467 40.8446 16.3078 40.8446 3.02348 GPRESSAVG: 56000 -5.4133 -55.2969 15.1938 -53.988 -65.9773 38.8507 16.2814 41.016 4.45318 TIMING: 56000 CPU: 482.776, 0.00856329/step Wall: 482.776, 0.00856329/step, 0.104662 hours remaining, 3676.902344 MB of memory in use. ENERGY: 56000 1869.8307 10362.0116 6899.8124 73.9230 -67908.5499 -686.2287 0.0000 0.0000 22113.4865 -27275.7144 312.5495 -49389.2010 -26961.8003 309.8024 -303.8715 -277.2982 310937.4035 -23.2648 -22.3125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 505.377 LDB: ============== END OF LOAD BALANCING =============== 505.378 LDB: =============== DONE WITH MIGRATION ================ 505.379 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 505.721 LDB: Largest compute 128 load 0.059471 is 19.7% of average load 0.301568 LDB: Average compute 0.010280 is 3.4% of average load 0.301568 LDB: TIME 505.724 LOAD: AVG 0.301568 MAX 0.329675 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.9 MB LDB: TIME 505.726 LOAD: AVG 0.301568 MAX 0.329675 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.9 MB LDB: TIME 505.729 LOAD: AVG 0.301568 MAX 0.317994 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.9 MB LDB: ============== END OF LOAD BALANCING =============== 505.732 LDB: =============== DONE WITH MIGRATION ================ 505.734 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 160.595 15.8911 -309.894 15.8911 -607.041 -231.532 -309.894 -231.532 75.2206 GPRESSURE: 56500 204.839 -77.1924 -212.841 -153.655 -460.492 -233.784 -235.989 -155.053 -24.5459 PRESSAVG: 56500 80.0255 -16.8411 -35.2 -16.8411 -15.4057 -28.0092 -35.2 -28.0092 9.30946 GPRESSAVG: 56500 80.4681 -17.656 -35.7031 -18.2302 -15.868 -27.9882 -36.0442 -26.6806 8.69906 TIMING: 56500 CPU: 487.049, 0.00854558/step Wall: 487.049, 0.00854558/step, 0.103259 hours remaining, 3676.902344 MB of memory in use. ENERGY: 56500 1912.2178 10343.6598 6952.7437 79.6353 -67747.5589 -625.2858 0.0000 0.0000 21897.3160 -27187.2721 309.4942 -49084.5881 -27088.0247 311.3868 -123.7416 -93.3995 311579.5063 24.6431 24.4330 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 -491.555 -7.41409 90.1502 -7.41409 -15.6525 285.391 90.1502 285.391 -119.369 GPRESSURE: 57000 -257.852 -112.953 122.084 -92.662 -7.08557 330.63 165.27 205.963 -304.847 PRESSAVG: 57000 -15.0331 -56.1493 -81.3222 -56.1493 -163.894 26.1778 -81.3222 26.1778 12.4675 GPRESSAVG: 57000 -15.1128 -56.4853 -81.0886 -53.9875 -163.845 24.6251 -81.624 24.1102 12.1198 TIMING: 57000 CPU: 491.328, 0.00855892/step Wall: 491.328, 0.00855892/step, 0.102231 hours remaining, 3676.902344 MB of memory in use. ENERGY: 57000 1859.4982 10406.0621 6935.7997 71.8338 -67536.7184 -760.2708 0.0000 0.0000 21998.5801 -27025.2153 310.9254 -49023.7954 -26851.0324 311.3117 -208.8588 -189.9282 310856.2020 -55.4865 -55.6126 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 7.421 -75.9031 41.3072 -75.9031 553.175 84.2733 41.3072 84.2733 1259.01 GPRESSURE: 57500 74.409 -95.8328 -21.7963 -186.086 521.763 173.386 -71.213 112.876 1167.46 PRESSAVG: 57500 -54.2425 -80.6656 -20.5668 -80.6656 2.51 35.6882 -20.5668 35.6882 7.17687 GPRESSAVG: 57500 -57.187 -78.8503 -21.7186 -79.8051 3.75602 35.6337 -20.7292 36.5209 7.29974 TIMING: 57500 CPU: 495.638, 0.0086192/step Wall: 495.638, 0.0086192/step, 0.101754 hours remaining, 3676.902344 MB of memory in use. ENERGY: 57500 1893.2275 10355.4787 6835.6398 88.8482 -67749.7687 -484.5746 0.0000 0.0000 22018.7257 -27042.4235 311.2102 -49061.1492 -26908.6965 312.0319 606.5348 587.8780 310912.4211 -14.8519 -15.3771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 519.114 LDB: ============== END OF LOAD BALANCING =============== 519.114 LDB: =============== DONE WITH MIGRATION ================ 519.115 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 519.466 LDB: Largest compute 128 load 0.063640 is 21.2% of average load 0.300433 LDB: Average compute 0.010243 is 3.4% of average load 0.300433 LDB: TIME 519.469 LOAD: AVG 0.300433 MAX 0.335594 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.9 MB LDB: TIME 519.472 LOAD: AVG 0.300433 MAX 0.335594 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.9 MB LDB: TIME 519.476 LOAD: AVG 0.300433 MAX 0.316966 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3676.9 MB LDB: ============== END OF LOAD BALANCING =============== 519.479 LDB: =============== DONE WITH MIGRATION ================ 519.481 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 3.09063 -309.52 225.979 -309.52 -97.517 31.0889 225.979 31.0889 -177.825 GPRESSURE: 58000 -117.474 -471.437 223.254 -260.11 -36.5419 -0.513326 63.5426 -100.688 -93.0707 PRESSAVG: 58000 26.6685 -30.7968 -6.23605 -30.7968 10.1494 20.9042 -6.23605 20.9042 1.37997 GPRESSAVG: 58000 28.9658 -28.9908 -7.73311 -30.4896 9.1379 21.8442 -5.47838 20.9914 1.83026 TIMING: 58000 CPU: 499.958, 0.00864123/step Wall: 499.958, 0.00864123/step, 0.100814 hours remaining, 3676.902344 MB of memory in use. ENERGY: 58000 1879.9782 10239.1490 6893.6412 80.7430 -67907.7201 -620.0450 0.0000 0.0000 21832.0060 -27602.2478 308.5711 -49434.2538 -27547.5084 310.7458 -90.7505 -82.3621 310204.2153 12.7326 13.3113 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 -355.525 -228.725 -307.324 -228.725 -126.203 -321.64 -307.324 -321.64 -369.395 GPRESSURE: 58500 -402.505 -389.333 -208.629 -138.005 -33.3504 -268.798 -215.227 -130.397 -368.629 PRESSAVG: 58500 -68.0626 -26.5032 -34.61 -26.5032 -24.0464 -42.654 -34.61 -42.654 -14.1037 GPRESSAVG: 58500 -69.7312 -24.8419 -35.6505 -24.0762 -24.256 -41.9002 -34.6337 -42.4991 -15.9419 TIMING: 58500 CPU: 504.269, 0.00862089/step Wall: 504.269, 0.00862089/step, 0.0993797 hours remaining, 3676.902344 MB of memory in use. ENERGY: 58500 1897.9098 10176.6165 6919.7407 83.9695 -67802.0033 -681.0857 0.0000 0.0000 21915.6380 -27489.2146 309.7531 -49404.8526 -27289.3592 308.3503 -283.7077 -268.1617 310180.2312 -35.4042 -36.6430 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 -152.163 139.855 -106.91 139.855 -833.67 130.962 -106.91 130.962 -5.39208 GPRESSURE: 59000 -306.378 2.98717 -80.0473 259.182 -731.009 244.103 -136.029 98.4287 35.278 PRESSAVG: 59000 -38.9941 -14.367 -52.9476 -14.367 94.407 47.3939 -52.9476 47.3939 0.380942 GPRESSAVG: 59000 -40.08 -12.0473 -51.9755 -14.0739 94.693 46.8393 -52.743 49.707 3.35137 TIMING: 59000 CPU: 508.585, 0.0086318/step Wall: 508.585, 0.0086318/step, 0.0983066 hours remaining, 3676.902344 MB of memory in use. ENERGY: 59000 1864.1202 10362.8172 6881.3636 75.5749 -67810.8637 -728.3779 0.0000 0.0000 21965.9051 -27389.4606 310.4636 -49355.3657 -27374.0024 310.1713 -330.4084 -334.0364 310683.0405 18.5980 19.3214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 532.908 LDB: ============== END OF LOAD BALANCING =============== 532.909 LDB: =============== DONE WITH MIGRATION ================ 532.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 533.252 LDB: Largest compute 128 load 0.060856 is 20.2% of average load 0.301491 LDB: Average compute 0.010287 is 3.4% of average load 0.301491 LDB: TIME 533.255 LOAD: AVG 0.301491 MAX 0.328145 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.9 MB LDB: TIME 533.257 LOAD: AVG 0.301491 MAX 0.328145 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3676.9 MB LDB: TIME 533.261 LOAD: AVG 0.301491 MAX 0.317407 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3676.9 MB LDB: ============== END OF LOAD BALANCING =============== 533.264 LDB: =============== DONE WITH MIGRATION ================ 533.265 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 109.37 -185.497 -50.7296 -185.497 -527.84 -15.144 -50.7296 -15.144 -342.116 GPRESSURE: 59500 11.9409 -37.8927 -62.5282 -79.0005 -432.749 -72.5157 44.5169 -199.61 -297.025 PRESSAVG: 59500 -9.0114 -58.1045 -7.9356 -58.1045 -63.0482 25.5258 -7.9356 25.5258 5.80525 GPRESSAVG: 59500 -7.06181 -57.5283 -9.29914 -59.4881 -62.5034 25.5977 -7.19354 25.1021 5.14279 TIMING: 59500 CPU: 512.886, 0.00860232/step Wall: 512.886, 0.00860232/step, 0.0967761 hours remaining, 3676.902344 MB of memory in use. ENERGY: 59500 1884.8403 10252.8208 6955.5962 81.9560 -67740.0974 -645.9073 0.0000 0.0000 21949.6344 -27261.1570 310.2336 -49210.7914 -27022.2288 310.4612 -253.5287 -239.2779 311449.5476 -22.0848 -21.4741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 277.381 128.029 174.634 128.029 -436.748 443.726 174.634 443.726 193.542 GPRESSURE: 60000 208.54 279.44 -20.1761 248.183 -440.865 503.957 208.897 290.818 350.492 PRESSAVG: 60000 -19.1062 6.98428 -9.37285 6.98428 -20.6537 6.96812 -9.37285 6.96812 11.0181 GPRESSAVG: 60000 -20.0414 7.12152 -8.4459 6.39068 -19.3704 5.65358 -9.7376 8.34487 13.2117 TIMING: 60000 CPU: 517.168, 0.00856469/step Wall: 517.168, 0.00856469/step, 0.0951632 hours remaining, 3676.902344 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 1894.0590 10358.1567 6934.5945 83.7187 -67929.2885 -589.8294 0.0000 0.0000 21908.6527 -27339.9364 309.6544 -49248.5890 -27207.0555 310.9677 11.3915 39.3891 311202.1631 -9.5806 -8.7334 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 -19.1816 363.631 376.531 363.631 -265.223 248.481 376.531 248.481 -158.365 GPRESSURE: 60500 1.91563 100.012 200.755 177.244 -269.57 176.404 63.9284 322.469 -130.576 PRESSAVG: 60500 68.2051 -22.1252 -6.39673 -22.1252 -60.6577 57.0343 -6.39673 57.0343 -10.8792 GPRESSAVG: 60500 68.3448 -20.9748 -7.93238 -23.0914 -60.7599 56.9491 -5.61178 56.495 -9.68217 TIMING: 60500 CPU: 521.424, 0.00851124/step Wall: 521.424, 0.00851124/step, 0.0933873 hours remaining, 3676.902344 MB of memory in use. ENERGY: 60500 1896.0740 10326.1473 6945.0211 84.5917 -67869.6569 -560.6334 0.0000 0.0000 22061.8245 -27116.6316 311.8193 -49178.4561 -26875.9293 310.4560 -147.5898 -132.7435 310482.4500 -1.1106 -0.6991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 546.582 LDB: ============== END OF LOAD BALANCING =============== 546.582 LDB: =============== DONE WITH MIGRATION ================ 546.584 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 546.929 LDB: Largest compute 128 load 0.063379 is 21.0% of average load 0.302308 LDB: Average compute 0.010281 is 3.4% of average load 0.302308 LDB: TIME 546.932 LOAD: AVG 0.302308 MAX 0.330578 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.9 MB LDB: TIME 546.934 LOAD: AVG 0.302308 MAX 0.330578 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3676.9 MB LDB: TIME 546.937 LOAD: AVG 0.302308 MAX 0.318944 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3676.9 MB LDB: ============== END OF LOAD BALANCING =============== 546.94 LDB: =============== DONE WITH MIGRATION ================ 546.942 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 -331.28 392.606 -72.4519 392.606 -189.351 -326.292 -72.4519 -326.292 -70.3421 GPRESSURE: 61000 -249.119 194.301 -116.22 112.435 -126.708 -149.672 36.8517 -206.252 -79.3218 PRESSAVG: 61000 46.9347 -75.6859 -44.8469 -75.6859 55.9437 -9.47648 -44.8469 -9.47648 -0.132687 GPRESSAVG: 61000 46.4112 -75.5435 -45.3418 -76.359 54.1039 -10.3083 -46.1086 -7.19767 -1.53084 TIMING: 61000 CPU: 525.719, 0.00858949/step Wall: 525.719, 0.00858949/step, 0.0930528 hours remaining, 3676.902344 MB of memory in use. ENERGY: 61000 1812.6062 10447.3092 6899.7814 86.0789 -67524.2570 -989.2290 0.0000 0.0000 22088.3078 -27179.4025 312.1936 -49267.7103 -27011.2017 311.4120 -196.9911 -151.7164 310653.5204 34.2486 32.9947 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 -151.512 164.507 -42.277 164.507 230.203 -53.4222 -42.277 -53.4222 493.709 GPRESSURE: 61500 -112.312 122.387 89.205 111.212 320.093 188.368 58.4742 -133.453 444.08 PRESSAVG: 61500 -109.655 -20.9046 -45.2067 -20.9046 11.9765 28.1646 -45.2067 28.1646 -7.34252 GPRESSAVG: 61500 -110.066 -18.6631 -44.0541 -21.8178 12.3865 30.4247 -45.5245 28.9888 -8.69923 TIMING: 61500 CPU: 529.977, 0.00851761/step Wall: 529.977, 0.00851761/step, 0.0910911 hours remaining, 3676.902344 MB of memory in use. ENERGY: 61500 1856.3642 10438.2938 6924.1523 63.1533 -67948.3339 -567.6044 0.0000 0.0000 21878.2150 -27355.7595 309.2242 -49233.9746 -27181.1880 310.3717 190.8003 217.2872 310079.1102 -35.0069 -35.4596 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 270.322 -86.0847 269.146 -86.0847 -441.745 -198.91 269.146 -198.91 692.159 GPRESSURE: 62000 76.8223 -129.747 204.128 180.42 -283.788 7.58155 55.4333 -192.284 808.658 PRESSAVG: 62000 -99.1735 -4.7162 -9.33447 -4.7162 -10.0725 -6.08185 -9.33447 -6.08185 12.7559 GPRESSAVG: 62000 -97.0481 -4.3243 -13.3441 -4.46206 -8.804 -6.63932 -7.8709 -5.67371 12.4535 TIMING: 62000 CPU: 534.242, 0.00852884/step Wall: 534.242, 0.00852884/step, 0.0900266 hours remaining, 3676.902344 MB of memory in use. ENERGY: 62000 1887.4199 10375.2099 6849.2945 82.4788 -68029.2016 -477.8197 0.0000 0.0000 21950.8492 -27361.7691 310.2508 -49312.6183 -27265.0220 310.6517 173.5788 200.5639 310315.8985 -32.1634 -31.1329 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 -709.898 197.535 202.647 197.535 -734.969 120.419 202.647 120.419 -606.228 GPRESSURE: 62500 -682.543 274.96 303.505 332.841 -636.939 66.8536 -76.2096 162.702 -650.949 PRESSAVG: 62500 -132.106 6.50904 25.2613 6.50904 -94.4279 22.8485 25.2613 22.8485 8.74157 GPRESSAVG: 62500 -132.96 7.37664 25.3545 4.67881 -92.4204 21.0152 23.9774 23.3286 9.14382 TIMING: 62500 CPU: 538.497, 0.00850964/step Wall: 538.497, 0.00850964/step, 0.0886421 hours remaining, 3676.902344 MB of memory in use. ENERGY: 62500 1907.5110 10260.5608 6890.8276 88.8217 -68058.6655 -580.3999 0.0000 0.0000 21760.5309 -27730.8133 307.5609 -49491.3442 -27601.1942 308.4025 -683.6988 -656.8103 311366.5075 -72.5975 -72.0787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 560.246 LDB: ============== END OF LOAD BALANCING =============== 560.246 LDB: =============== DONE WITH MIGRATION ================ 560.248 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 560.588 LDB: Largest compute 128 load 0.061432 is 20.4% of average load 0.300553 LDB: Average compute 0.010257 is 3.4% of average load 0.300553 LDB: TIME 560.59 LOAD: AVG 0.300553 MAX 0.32783 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.9 MB LDB: TIME 560.593 LOAD: AVG 0.300553 MAX 0.32783 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3676.9 MB LDB: TIME 560.597 LOAD: AVG 0.300553 MAX 0.317071 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3676.9 MB LDB: ============== END OF LOAD BALANCING =============== 560.6 LDB: =============== DONE WITH MIGRATION ================ 560.601 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 167.824 93.141 -69.517 93.141 113.017 -283.472 -69.517 -283.472 -405.844 GPRESSURE: 63000 214.348 219.467 -174.082 67.2586 174.422 -136.767 -9.1669 -191.575 -447.147 PRESSAVG: 63000 -164.975 -0.826991 -26.4973 -0.826991 -80.0425 5.17739 -26.4973 5.17739 -2.46216 GPRESSAVG: 63000 -165.33 -1.52188 -28.4804 -0.663452 -78.4849 5.07246 -23.5903 4.89694 -1.46181 TIMING: 63000 CPU: 542.761, 0.00852887/step Wall: 542.761, 0.00852887/step, 0.0876579 hours remaining, 3682.902344 MB of memory in use. ENERGY: 63000 1816.8188 10331.5571 6908.6508 92.3706 -68015.0141 -489.7458 0.0000 0.0000 22034.8262 -27320.5363 311.4377 -49355.3625 -27088.8111 308.8212 -41.6676 -19.4590 312544.5365 -82.4932 -81.7587 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 -512.034 -193.901 -187.414 -193.901 -73.1848 360.466 -187.414 360.466 -508.094 GPRESSURE: 63500 -466.734 -150.938 -184.259 -98.7203 -5.2904 313.862 -256.758 224.227 -653.735 PRESSAVG: 63500 -58.6524 -37.0829 -36.4899 -37.0829 -26.959 -22.3635 -36.4899 -22.3635 -10.7647 GPRESSAVG: 63500 -58.8802 -37.3675 -35.64 -36.6313 -28.6504 -23.2125 -36.7944 -22.8354 -12.1838 TIMING: 63500 CPU: 547.025, 0.0085287/step Wall: 547.025, 0.0085287/step, 0.0864715 hours remaining, 3682.902344 MB of memory in use. ENERGY: 63500 1878.9149 10181.4521 6865.1944 77.1113 -67953.8183 -720.5950 0.0000 0.0000 22038.2856 -27633.4551 311.4866 -49671.7407 -27499.8937 309.6930 -364.4374 -375.2532 311718.0996 -32.1254 -33.2381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63500 WRITING COORDINATES TO DCD FILE AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64000 TO 310 KELVIN. PRESSURE: 64000 -177.599 -74.4512 172.326 -74.4512 82.3329 -300.689 172.326 -300.689 147.975 GPRESSURE: 64000 57.0915 59.4575 261.202 -103.833 72.1878 -397.802 130.291 -356.114 89.3215 PRESSAVG: 64000 -66.1622 -24.8123 -54.1195 -24.8123 -93.7135 20.3998 -54.1195 20.3998 -12.1579 GPRESSAVG: 64000 -64.3295 -23.8754 -52.5284 -24.2496 -94.6564 19.8591 -54.1332 18.8513 -12.8324 TIMING: 64000 CPU: 551.294, 0.0085379/step Wall: 551.294, 0.0085379/step, 0.085379 hours remaining, 3682.902344 MB of memory in use. ENERGY: 64000 1853.1535 10254.5349 6862.1798 86.4768 -67901.6123 -731.1392 0.0000 0.0000 22085.5381 -27490.8685 312.1545 -49576.4066 -27147.4293 307.9342 17.5699 72.8669 310908.9757 -57.3445 -57.2727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 573.896 LDB: ============== END OF LOAD BALANCING =============== 573.896 LDB: =============== DONE WITH MIGRATION ================ 573.897 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 574.239 LDB: Largest compute 128 load 0.062807 is 20.9% of average load 0.301087 LDB: Average compute 0.010240 is 3.4% of average load 0.301087 LDB: TIME 574.242 LOAD: AVG 0.301087 MAX 0.328433 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.9 MB LDB: TIME 574.244 LOAD: AVG 0.301087 MAX 0.328433 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3682.9 MB LDB: TIME 574.25 LOAD: AVG 0.301087 MAX 0.317622 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3682.9 MB LDB: ============== END OF LOAD BALANCING =============== 574.253 LDB: =============== DONE WITH MIGRATION ================ 574.255 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 64500 WRITING COORDINATES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 64500 TO 310 KELVIN. PRESSURE: 64500 -239.801 90.8408 77.743 90.8408 106.53 493.057 77.743 493.057 -218.854 GPRESSURE: 64500 -135.213 -48.655 -96.2232 -5.44265 71.0593 602.657 144.704 404.921 -170.739 PRESSAVG: 64500 -27.6567 -25.8851 -13.4136 -25.8851 -24.7576 49.1682 -13.4136 49.1682 -21.6604 GPRESSAVG: 64500 -28.425 -24.1828 -12.795 -28.2763 -24.8878 49.28 -14.1861 48.9472 -21.4796 TIMING: 64500 CPU: 555.586, 0.00858255/step Wall: 555.586, 0.00858255/step, 0.0846335 hours remaining, 3682.902344 MB of memory in use. ENERGY: 64500 1912.4240 10353.7176 6885.6466 89.0006 -67955.8331 -693.4753 0.0000 0.0000 21972.9568 -27435.5628 310.5633 -49408.5196 -27217.0834 309.5840 -117.3754 -78.2976 310794.4276 -24.6916 -24.9308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 187.618 232.543 148.225 232.543 -402.573 -146.925 148.225 -146.925 505.508 GPRESSURE: 65000 100.157 383.131 180.879 240.636 -315.248 -11.3908 92.0654 -116.692 608.054 PRESSAVG: 65000 37.1526 -52.7995 1.35702 -52.7995 5.25664 33.2779 1.35702 33.2779 1.66052 GPRESSAVG: 65000 36.3578 -51.9971 2.2163 -50.6076 7.55532 33.8754 1.58325 34.2914 1.28825 TIMING: 65000 CPU: 559.885, 0.00859849/step Wall: 559.885, 0.00859849/step, 0.0835964 hours remaining, 3682.902344 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 1907.2942 10264.6945 6889.6477 92.2627 -67769.8069 -724.2818 0.0000 0.0000 21886.6595 -27453.5302 309.3436 -49340.1897 -27209.9162 309.1178 96.8509 130.9878 311225.1884 14.6899 15.0671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 -30.8357 -42.5961 26.6852 -42.5961 -104.384 14.057 26.6852 14.057 20.2782 GPRESSURE: 65500 -73.0812 -54.309 -129.57 -77.4249 -86.3734 137.808 241.289 -69.4444 0.109092 PRESSAVG: 65500 -58.6069 -29.6979 -48.1603 -29.6979 -61.4916 56.8622 -48.1603 56.8622 -3.8589 GPRESSAVG: 65500 -58.1145 -33.7134 -47.4755 -28.1854 -62.2224 55.4889 -49.0229 59.0762 -4.81765 TIMING: 65500 CPU: 564.186, 0.00860154/step Wall: 564.186, 0.00860154/step, 0.0824314 hours remaining, 3682.902344 MB of memory in use. ENERGY: 65500 1889.0037 10362.1612 6914.5533 77.4175 -67988.6631 -644.5943 0.0000 0.0000 21937.5676 -27452.5541 310.0631 -49390.1217 -27363.6965 309.9170 -38.3139 -53.1152 310202.3002 -41.3192 -41.7182 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 ============== 587.667 LDB: ============== END OF LOAD BALANCING =============== 587.668 LDB: =============== DONE WITH MIGRATION ================ 587.669 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 588.016 LDB: Largest compute 128 load 0.064405 is 21.3% of average load 0.301941 LDB: Average compute 0.010319 is 3.4% of average load 0.301941 LDB: TIME 588.018 LOAD: AVG 0.301941 MAX 0.332116 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.9 MB LDB: TIME 588.021 LOAD: AVG 0.301941 MAX 0.332116 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3682.9 MB LDB: TIME 588.025 LOAD: AVG 0.301941 MAX 0.318558 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3682.9 MB LDB: ============== END OF LOAD BALANCING =============== 588.027 LDB: =============== DONE WITH MIGRATION ================ 588.029 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 209.153 -91.3208 30.7308 -91.3208 289.722 -400.367 30.7308 -400.367 296.941 GPRESSURE: 66000 207.733 -158.988 103.054 -63.7493 382.284 -263.159 -52.0694 -371.965 274.438 PRESSAVG: 66000 18.8758 -26.7572 -26.8257 -26.7572 74.7424 -48.7199 -26.8257 -48.7199 -9.72895 GPRESSAVG: 66000 18.9196 -27.2266 -26.1596 -26.7248 75.0437 -49.3222 -27.0092 -48.4791 -8.53959 TIMING: 66000 CPU: 568.509, 0.00864603/step Wall: 568.509, 0.00864603/step, 0.0816569 hours remaining, 3682.902344 MB of memory in use. ENERGY: 66000 1887.8809 10355.2573 6904.7203 81.8231 -67791.7455 -571.0519 0.0000 0.0000 21816.4411 -27316.6747 308.3511 -49133.1159 -27165.7432 309.7879 265.2720 288.1515 309743.4695 27.9631 28.4746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -413.215 201.94 30.8472 201.94 -440.732 302.699 30.8472 302.699 -546.436 GPRESSURE: 66500 -346.119 130.269 -100.6 321.426 -405.631 209.834 185.722 297.976 -531.673 PRESSAVG: 66500 24.2516 -3.00082 -37.1958 -3.00082 39.8971 -12.0976 -37.1958 -12.0976 -8.26159 GPRESSAVG: 66500 22.0803 -3.34643 -34.5073 -2.57148 37.392 -12.2012 -37.1683 -11.6308 -8.6952 TIMING: 66500 CPU: 572.775, 0.0085324/step Wall: 572.775, 0.0085324/step, 0.0793987 hours remaining, 3682.902344 MB of memory in use. ENERGY: 66500 1880.6924 10297.2325 6915.9136 90.5856 -67725.6166 -768.7441 0.0000 0.0000 22047.7460 -27262.1906 311.6203 -49309.9366 -27035.4333 310.1638 -466.7945 -427.8078 310950.7671 18.6290 16.9257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 417.523 -123.534 -8.33422 -123.534 -684.334 -210.381 -8.33422 -210.381 -564.864 GPRESSURE: 67000 299.396 -26.6324 101.978 -51.9783 -684.273 -140.492 -38.9566 -166.092 -344.568 PRESSAVG: 67000 -52.8801 -34.406 -72.0138 -34.406 -51.2495 3.41378 -72.0138 3.41378 -4.1363 GPRESSAVG: 67000 -54.2805 -33.1349 -72.1537 -35.4044 -50.7086 2.27656 -71.8588 3.05641 -4.57203 TIMING: 67000 CPU: 577.095, 0.00864127/step Wall: 577.095, 0.00864127/step, 0.0792116 hours remaining, 3682.902344 MB of memory in use. ENERGY: 67000 1871.0561 10397.3524 6901.4263 94.1927 -67625.4520 -828.6634 0.0000 0.0000 22022.5303 -27167.5576 311.2639 -49190.0879 -26919.2784 310.5157 -277.2249 -243.1484 310648.9174 -36.0886 -36.5204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 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 LDB: ============= START OF LOAD BALANCING ============== 601.432 LDB: ============== END OF LOAD BALANCING =============== 601.433 LDB: =============== DONE WITH MIGRATION ================ 601.434 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 601.779 LDB: Largest compute 128 load 0.058372 is 19.4% of average load 0.301274 LDB: Average compute 0.010266 is 3.4% of average load 0.301274 LDB: TIME 601.781 LOAD: AVG 0.301274 MAX 0.32951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3682.9 MB LDB: TIME 601.784 LOAD: AVG 0.301274 MAX 0.32951 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3682.9 MB LDB: TIME 601.788 LOAD: AVG 0.301274 MAX 0.317705 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3682.9 MB LDB: ============== END OF LOAD BALANCING =============== 601.79 LDB: =============== DONE WITH MIGRATION ================ 601.793 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 232.128 -51.1857 -110.822 -51.1857 579.712 -89.8395 -110.822 -89.8395 123.438 GPRESSURE: 67500 273.022 -160.998 -103.59 35.047 625.552 -185.536 -212.883 -21.6102 236.146 PRESSAVG: 67500 86.088 -27.7407 29.1366 -27.7407 36.9802 -52.1723 29.1366 -52.1723 -3.24568 GPRESSAVG: 67500 85.0489 -28.149 28.2505 -26.114 36.6037 -53.0909 27.404 -49.5541 -2.89445 TIMING: 67500 CPU: 581.418, 0.00864529/step Wall: 581.418, 0.00864529/step, 0.0780477 hours remaining, 3688.902344 MB of memory in use. ENERGY: 67500 1840.4361 10347.3785 6868.5690 84.4681 -67884.1290 -509.2052 0.0000 0.0000 22275.8592 -26976.6232 314.8445 -49252.4824 -26637.9559 310.9120 311.7592 378.2399 310020.1111 39.9408 39.5861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 -325.239 -270.699 -99.2107 -270.699 -264.62 143.506 -99.2107 143.506 862.918 GPRESSURE: 68000 -230.497 -430.155 -46.9166 -343.235 -466.601 243.424 -146.814 9.53586 918.733 PRESSAVG: 68000 26.125 -63.058 58.6538 -63.058 -70.4047 -15.6895 58.6538 -15.6895 -4.62722 GPRESSAVG: 68000 26.4224 -60.7988 57.5726 -63.6173 -70.7461 -13.7724 60.9086 -16.1743 -5.29525 TIMING: 68000 CPU: 585.749, 0.00866228/step Wall: 585.749, 0.00866228/step, 0.076998 hours remaining, 3688.902344 MB of memory in use. ENERGY: 68000 1847.5518 10459.0935 6817.0890 79.8017 -67744.8511 -567.9757 0.0000 0.0000 22028.2295 -27081.0613 311.3445 -49109.2908 -26913.9434 311.9391 91.0196 73.8784 311281.0610 -16.3023 -16.5397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 524.504 224.698 -260.728 224.698 266.637 202.451 -260.728 202.451 -324.495 GPRESSURE: 68500 522.973 320.117 15.4382 117.857 324.374 235.997 -324.914 152.349 -306.3 PRESSAVG: 68500 28.6586 -74.7983 -9.60993 -74.7983 5.19839 -5.30622 -9.60993 -5.30622 -2.83887 GPRESSAVG: 68500 28.0531 -75.5189 -8.66853 -76.1996 4.84754 -2.72809 -8.71635 -5.37481 -3.23309 TIMING: 68500 CPU: 590.056, 0.00861273/step Wall: 590.056, 0.00861274/step, 0.0753614 hours remaining, 3688.902344 MB of memory in use. ENERGY: 68500 1865.9576 10280.8046 6865.8232 79.7103 -67340.4277 -780.5915 0.0000 0.0000 21866.5222 -27162.2013 309.0589 -49028.7235 -27044.6077 310.8519 155.5486 180.3488 312421.5987 10.3394 9.8892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 615.226 LDB: ============== END OF LOAD BALANCING =============== 615.226 LDB: =============== DONE WITH MIGRATION ================ 615.228 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 615.569 LDB: Largest compute 128 load 0.064082 is 21.4% of average load 0.299659 LDB: Average compute 0.010218 is 3.4% of average load 0.299659 LDB: TIME 615.572 LOAD: AVG 0.299659 MAX 0.325095 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.9 MB LDB: TIME 615.574 LOAD: AVG 0.299659 MAX 0.325095 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3688.9 MB LDB: TIME 615.577 LOAD: AVG 0.299659 MAX 0.315877 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3688.9 MB LDB: ============== END OF LOAD BALANCING =============== 615.579 LDB: =============== DONE WITH MIGRATION ================ 615.581 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 149.473 8.04618 346.744 8.04618 -353.618 334.152 346.744 334.152 6.32928 GPRESSURE: 69000 176.979 -37.82 298.797 -155.881 -166.057 364.309 361.328 206.8 -133.797 PRESSAVG: 69000 -30.1351 11.1159 37.1955 11.1159 -51.0602 19.8337 37.1955 19.8337 -1.18908 GPRESSAVG: 69000 -29.3539 12.9417 34.9133 11.3709 -52.1764 19.3939 37.376 19.5252 -2.83569 TIMING: 69000 CPU: 594.361, 0.00861131/step Wall: 594.361, 0.00861131/step, 0.074153 hours remaining, 3688.902344 MB of memory in use. ENERGY: 69000 1787.3035 10374.3844 6909.6251 72.0807 -67583.6054 -654.9508 0.0000 0.0000 21915.6932 -27179.4695 309.7539 -49095.1626 -27068.5292 310.9766 -65.9385 -40.9586 312196.1986 -27.4615 -28.1220 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 -253.001 228.255 -283.197 228.255 -309.409 72.1491 -283.197 72.1491 878.342 GPRESSURE: 69500 -236.875 86.9742 -288.835 214.921 -190.137 64.9485 -208.809 19.2416 846.044 PRESSAVG: 69500 -15.3995 -29.2707 52.9564 -29.2707 -40.8997 32.5475 52.9564 32.5475 13.4186 GPRESSAVG: 69500 -15.0603 -31.1747 54.3116 -28.3187 -41.3013 32.2255 53.7207 33.503 12.6126 TIMING: 69500 CPU: 598.61, 0.00849753/step Wall: 598.61, 0.00849753/step, 0.071993 hours remaining, 3688.902344 MB of memory in use. ENERGY: 69500 1835.8540 10446.7794 6910.8845 88.0703 -67498.0096 -767.7664 0.0000 0.0000 21918.6970 -27065.4909 309.7964 -48984.1878 -26864.3293 310.8230 105.3106 139.6772 311481.9716 -14.2935 -14.5830 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 -44.0702 -527.495 80.6753 -527.495 121.929 38.6209 80.6753 38.6209 -444.544 GPRESSURE: 70000 123.009 -339.42 192.346 -308.143 119.674 140.962 203.403 -159.795 -513.516 PRESSAVG: 70000 -101.642 -36.71 -30.0955 -36.71 -16.8821 21.3802 -30.0955 21.3802 -22.0416 GPRESSAVG: 70000 -102.039 -36.669 -27.8795 -38.6171 -15.3398 22.2432 -31.9885 19.0736 -23.4477 TIMING: 70000 CPU: 602.86, 0.00850017/step Wall: 602.86, 0.00850017/step, 0.0708348 hours remaining, 3688.902344 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 1884.6633 10381.7729 6881.5306 92.4948 -67911.1840 -659.1459 0.0000 0.0000 21857.8311 -27472.0371 308.9361 -49329.8682 -27393.7375 310.6544 -122.2283 -90.2775 311636.7542 -46.8551 -46.9422 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 75.826 -155.773 -146.762 -155.773 476.857 302.707 -146.762 302.707 43.9639 GPRESSURE: 70500 0.0313958 -53.8963 -99.042 -240.684 534.092 232.944 -209.335 211.108 91.8229 PRESSAVG: 70500 50.4348 -37.5331 44.5349 -37.5331 50.2081 -8.17047 44.5349 -8.17047 -10.638 GPRESSAVG: 70500 51.6983 -38.0545 42.5216 -40.2137 49.2413 -9.775 45.9155 -10.5539 -10.4297 TIMING: 70500 CPU: 607.104, 0.00848852/step Wall: 607.104, 0.00848852/step, 0.0695587 hours remaining, 3688.902344 MB of memory in use. ENERGY: 70500 1904.9906 10330.7264 6990.8277 78.7194 -67841.3440 -673.5726 0.0000 0.0000 22035.8622 -27173.7903 311.4524 -49209.6525 -27032.7671 310.0763 198.8822 208.6487 309812.0258 30.0017 30.1699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 628.854 LDB: ============== END OF LOAD BALANCING =============== 628.854 LDB: =============== DONE WITH MIGRATION ================ 628.856 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 629.195 LDB: Largest compute 128 load 0.057355 is 19.0% of average load 0.302183 LDB: Average compute 0.010319 is 3.4% of average load 0.302183 LDB: TIME 629.198 LOAD: AVG 0.302183 MAX 0.327987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3688.9 MB LDB: TIME 629.2 LOAD: AVG 0.302183 MAX 0.327987 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3688.9 MB LDB: TIME 629.202 LOAD: AVG 0.302183 MAX 0.318824 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3688.9 MB LDB: ============== END OF LOAD BALANCING =============== 629.205 LDB: =============== DONE WITH MIGRATION ================ 629.208 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 -398.574 190.299 5.16429 190.299 255.828 -19.4664 5.16429 -19.4664 749.882 GPRESSURE: 71000 -297.325 321.44 1.59402 51.4142 312.295 15.4108 104.812 -44.3476 647.361 PRESSAVG: 71000 31.8124 -82.3546 -27.4794 -82.3546 125.282 -31.9733 -27.4794 -31.9733 -0.56673 GPRESSAVG: 71000 35.1681 -83.5646 -28.0904 -81.016 123.891 -31.9753 -28.1993 -33.5176 -0.739175 TIMING: 71000 CPU: 611.368, 0.00852648/step Wall: 611.368, 0.00852648/step, 0.0686856 hours remaining, 3694.902344 MB of memory in use. ENERGY: 71000 1909.8463 10305.0052 6951.9369 78.3391 -67832.1218 -693.4344 0.0000 0.0000 21986.7462 -27293.6824 310.7582 -49280.4286 -27161.3503 310.6222 202.3785 220.7771 310327.7826 52.1758 52.7732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 568.551 -240.967 -174.635 -240.967 365.591 26.8907 -174.635 26.8907 159.568 GPRESSURE: 71500 649.479 -70.2998 -209.413 -246.952 356.63 81.0166 -125.44 -199.088 149.533 PRESSAVG: 71500 152.862 -71.2251 -7.82536 -71.2251 178.581 71.0303 -7.82536 71.0303 10.5722 GPRESSAVG: 71500 152.52 -69.9724 -7.21869 -71.576 178.813 69.5474 -7.68642 70.0567 9.47769 TIMING: 71500 CPU: 615.646, 0.00855654/step Wall: 615.646, 0.00855654/step, 0.0677393 hours remaining, 3694.902344 MB of memory in use. ENERGY: 71500 1804.8978 10334.0819 6876.6527 76.5709 -67721.9373 -616.0774 0.0000 0.0000 21895.0713 -27350.7402 309.4624 -49245.8114 -27255.0940 310.4899 364.5697 385.2140 310284.8164 114.0049 113.6034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 459.938 -264.289 -50.0047 -264.289 -634.236 102.119 -50.0047 102.119 -42.6408 GPRESSURE: 72000 481.687 -257.655 81.9433 -264.862 -647.845 24.4359 -159.536 12.4569 -80.3959 PRESSAVG: 72000 25.5673 -2.31156 -6.59089 -2.31156 58.1866 -2.38727 -6.59089 -2.38727 -4.09169 GPRESSAVG: 72000 25.8822 -0.663572 -8.68705 -4.74791 56.2099 0.145593 -5.54529 0.253798 -2.38717 TIMING: 72000 CPU: 619.94, 0.00858919/step Wall: 619.94, 0.00858919/step, 0.0668048 hours remaining, 3694.902344 MB of memory in use. ENERGY: 72000 1902.2910 10190.8847 6919.9661 77.1610 -68060.4718 -483.4715 0.0000 0.0000 21903.7513 -27549.8891 309.5851 -49453.6405 -27434.2894 310.6937 -72.3129 -82.1847 311000.9105 26.5541 26.5683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 642.531 LDB: ============== END OF LOAD BALANCING =============== 642.531 LDB: =============== DONE WITH MIGRATION ================ 642.532 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 642.871 LDB: Largest compute 128 load 0.064110 is 21.3% of average load 0.300520 LDB: Average compute 0.010273 is 3.4% of average load 0.300520 LDB: TIME 642.873 LOAD: AVG 0.30052 MAX 0.323745 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.9 MB LDB: TIME 642.876 LOAD: AVG 0.30052 MAX 0.323745 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3694.9 MB LDB: TIME 642.877 LOAD: AVG 0.30052 MAX 0.316679 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3694.9 MB LDB: ============== END OF LOAD BALANCING =============== 642.88 LDB: =============== DONE WITH MIGRATION ================ 642.882 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 72500 WRITING COORDINATES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72500 TO 310 KELVIN. PRESSURE: 72500 440.213 560.296 321.943 560.296 565.308 -178.76 321.943 -178.76 467.049 GPRESSURE: 72500 397.901 669.807 430.352 284.728 522.922 -93.3847 220.799 -289.942 572.846 PRESSAVG: 72500 12.6318 -14.9082 -15.1261 -14.9082 -6.59855 -37.6742 -15.1261 -37.6742 0.729536 GPRESSAVG: 72500 12.0067 -16.2786 -13.1244 -13.9363 -5.10956 -37.5141 -15.5027 -37.5737 0.5092 TIMING: 72500 CPU: 624.182, 0.00848284/step Wall: 624.182, 0.00848284/step, 0.0647995 hours remaining, 3700.902344 MB of memory in use. ENERGY: 72500 1831.4324 10269.5167 6911.3128 77.4331 -68137.2811 -352.1444 0.0000 0.0000 22073.4357 -27326.2949 311.9834 -49399.7306 -27064.6770 309.5781 490.8565 497.8898 310503.4355 2.2543 2.4688 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72500 WRITING COORDINATES TO DCD FILE AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73000 TO 310 KELVIN. PRESSURE: 73000 52.2529 -182.449 -93.0492 -182.449 445.394 -150.822 -93.0492 -150.822 586.093 GPRESSURE: 73000 152.213 -160.487 -284.394 -253.441 355.028 40.9724 -23.876 -279.56 696.238 PRESSAVG: 73000 61.3672 -12.3502 -22.1008 -12.3502 55.7569 -46.7728 -22.1008 -46.7728 9.80545 GPRESSAVG: 73000 59.8638 -11.8892 -22.0773 -10.3255 56.1152 -46.4752 -20.2979 -47.4459 9.54475 TIMING: 73000 CPU: 628.42, 0.00847673/step Wall: 628.42, 0.00847673/step, 0.0635755 hours remaining, 3700.902344 MB of memory in use. ENERGY: 73000 1909.5546 10296.9330 6839.4966 89.0703 -67815.0445 -573.8211 0.0000 0.0000 22082.6653 -27171.1458 312.1139 -49253.8110 -26900.5443 310.6600 361.2468 401.1594 310481.8190 42.3098 41.8412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 -33.0095 -213.472 64.6149 -213.472 -45.6254 -161.833 64.6149 -161.833 -211.124 GPRESSURE: 73500 51.8428 -129.939 76.0162 -119.778 -91.6308 13.4839 26.3992 -156.644 -234.104 PRESSAVG: 73500 7.86647 -60.1585 -20.038 -60.1585 70.0821 -49.873 -20.038 -49.873 6.99427 GPRESSAVG: 73500 8.25089 -62.6909 -18.6209 -61.4091 70.6528 -49.3605 -22.0967 -49.4035 5.24655 TIMING: 73500 CPU: 632.678, 0.00851621/step Wall: 632.678, 0.00851621/step, 0.0626887 hours remaining, 3700.902344 MB of memory in use. ENERGY: 73500 1843.7815 10265.6499 6907.2924 90.3449 -67728.1248 -550.7785 0.0000 0.0000 22021.1289 -27150.7057 311.2441 -49171.8346 -26998.1456 311.2421 -96.5862 -91.2973 312245.1361 28.3143 28.0501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 656.126 LDB: ============== END OF LOAD BALANCING =============== 656.126 LDB: =============== DONE WITH MIGRATION ================ 656.128 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 656.473 LDB: Largest compute 128 load 0.066967 is 22.3% of average load 0.300854 LDB: Average compute 0.010266 is 3.4% of average load 0.300854 LDB: TIME 656.477 LOAD: AVG 0.300854 MAX 0.329506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.9 MB LDB: TIME 656.478 LOAD: AVG 0.300854 MAX 0.329506 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: TIME 656.482 LOAD: AVG 0.300854 MAX 0.317317 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: ============== END OF LOAD BALANCING =============== 656.485 LDB: =============== DONE WITH MIGRATION ================ 656.488 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 651.929 65.2624 66.7358 65.2624 257.761 -282.646 66.7358 -282.646 263.897 GPRESSURE: 74000 372.371 136.012 248.692 32.046 386.803 -132.231 -75.9135 -151.823 421.391 PRESSAVG: 74000 87.3958 -2.61174 30.8634 -2.61173 96.4699 -58.2655 30.8634 -58.2655 0.405106 GPRESSAVG: 74000 88.7498 -6.10903 31.3541 -1.70371 96.9438 -59.6475 32.1217 -57.332 0.69132 TIMING: 74000 CPU: 636.963, 0.00857017/step Wall: 636.963, 0.00857016/step, 0.0618956 hours remaining, 3700.902344 MB of memory in use. ENERGY: 74000 1811.6633 10421.8966 6881.3794 81.5949 -67863.7033 -666.3744 0.0000 0.0000 22067.0796 -27266.4639 311.8936 -49333.5435 -27133.5664 311.3874 391.1957 393.5218 310239.8026 61.4236 62.1283 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 -125.18 -15.5059 126.982 -15.5059 -191.613 -144.828 126.982 -144.828 -449.364 GPRESSURE: 74500 -120.574 -7.12352 -44.9897 -43.6666 -154.191 39.1017 5.15255 -108.741 -343.644 PRESSAVG: 74500 -10.4562 -4.71854 -32.9632 -4.71854 75.11 -77.4246 -32.9632 -77.4246 -0.36892 GPRESSAVG: 74500 -10.846 -4.50699 -35.2948 -1.90936 75.5867 -76.7768 -32.3858 -75.2502 -0.669179 TIMING: 74500 CPU: 641.269, 0.00861055/step Wall: 641.269, 0.00861055/step, 0.0609914 hours remaining, 3700.902344 MB of memory in use. ENERGY: 74500 1879.2264 10431.9316 6936.7176 67.6294 -67930.0751 -588.2691 0.0000 0.0000 22042.0107 -27160.8285 311.5393 -49202.8392 -26940.2685 311.0160 -255.3860 -206.1365 310640.6738 21.4283 21.3572 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 115.242 -141.198 -345.654 -141.198 364.749 204.92 -345.654 204.92 1160.38 GPRESSURE: 75000 10.017 85.261 -354.506 -40.9331 460.991 385.894 -134.281 123.804 1136.46 PRESSAVG: 75000 8.19359 -6.9332 -55.0829 -6.9332 1.2151 65.846 -55.0829 65.846 -8.93543 GPRESSAVG: 75000 8.49883 -6.89381 -52.9496 -6.072 1.75231 64.6968 -55.5213 62.5527 -9.71895 TIMING: 75000 CPU: 645.569, 0.00860153/step Wall: 645.569, 0.00860153/step, 0.0597329 hours remaining, 3700.902344 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 1867.0602 10230.5700 6953.5534 82.8546 -67994.7862 -495.9785 0.0000 0.0000 21900.1502 -27456.5762 309.5342 -49356.7264 -27244.5836 310.2369 546.7917 535.8213 310766.2570 0.1578 0.1774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 669.897 LDB: ============== END OF LOAD BALANCING =============== 669.897 LDB: =============== DONE WITH MIGRATION ================ 669.898 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 670.243 LDB: Largest compute 128 load 0.072392 is 24.1% of average load 0.300516 LDB: Average compute 0.010264 is 3.4% of average load 0.300516 LDB: TIME 670.245 LOAD: AVG 0.300516 MAX 0.328252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.9 MB LDB: TIME 670.248 LOAD: AVG 0.300516 MAX 0.328252 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: TIME 670.252 LOAD: AVG 0.300516 MAX 0.316866 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: ============== END OF LOAD BALANCING =============== 670.254 LDB: =============== DONE WITH MIGRATION ================ 670.256 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 -116.016 -79.6895 -7.05286 -79.6895 -122.41 100.602 -7.05286 100.602 -853.326 GPRESSURE: 75500 -83.0486 -17.9702 12.1781 -39.7378 -192.144 251.402 49.3636 -107.79 -774.256 PRESSAVG: 75500 -0.505136 31.0534 41.7452 31.0534 78.1465 -10.4777 41.7452 -10.4777 -0.811749 GPRESSAVG: 75500 0.254269 31.1305 38.9788 28.0898 77.3977 -10.2605 40.1948 -8.54264 -0.59409 TIMING: 75500 CPU: 649.882, 0.00862597/step Wall: 649.882, 0.00862597/step, 0.0587045 hours remaining, 3700.902344 MB of memory in use. ENERGY: 75500 1865.2429 10321.7292 6937.0049 82.0611 -67822.9274 -771.6916 0.0000 0.0000 22022.6240 -27365.9568 311.2653 -49388.5808 -27191.4100 310.1473 -363.9174 -349.8162 309715.3035 25.6099 25.6860 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 110.648 91.7265 39.9759 91.7265 470.516 -255.949 39.9759 -255.949 1502.45 GPRESSURE: 76000 248.09 201.368 193.534 93.7316 509.247 99.2036 -195.455 -172.63 1409.9 PRESSAVG: 76000 95.3294 5.57863 19.2585 5.57863 63.3487 -44.1373 19.2585 -44.1373 -8.33432 GPRESSAVG: 76000 94.5396 4.83874 20.0226 6.2982 63.1658 -44.7314 20.5815 -44.22 -9.74523 TIMING: 76000 CPU: 654.188, 0.00861155/step Wall: 654.188, 0.00861155/step, 0.0574103 hours remaining, 3700.902344 MB of memory in use. ENERGY: 76000 1829.2590 10370.8460 6894.3361 80.7449 -68038.0342 -570.4751 0.0000 0.0000 22101.0781 -27332.2451 312.3741 -49433.3232 -27024.7256 310.0106 694.5391 722.4121 309385.6692 50.1146 49.3201 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 34.9208 -140.688 -316.504 -140.688 84.7892 117.2 -316.504 117.2 1288.47 GPRESSURE: 76500 24.2081 -142.581 -381.946 -94.2062 165.771 205.539 -250.448 407.337 1282.68 PRESSAVG: 76500 16.8655 -4.62964 -15.4142 -4.62964 -3.96207 97.5353 -15.4142 97.5353 -3.10946 GPRESSAVG: 76500 17.6879 -4.42078 -17.4774 -3.25164 -2.09462 94.901 -13.5701 99.9876 -3.87953 TIMING: 76500 CPU: 658.461, 0.00854485/step Wall: 658.461, 0.00854485/step, 0.0557789 hours remaining, 3700.902344 MB of memory in use. ENERGY: 76500 1861.8254 10390.2623 6924.8516 90.3306 -68021.8439 -613.7787 0.0000 0.0000 21912.7044 -27455.6483 309.7117 -49368.3527 -27360.6857 310.2661 469.3922 490.8850 309695.0033 3.2646 3.9046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 683.648 LDB: ============== END OF LOAD BALANCING =============== 683.648 LDB: =============== DONE WITH MIGRATION ================ 683.649 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 683.995 LDB: Largest compute 128 load 0.066940 is 22.3% of average load 0.300333 LDB: Average compute 0.010295 is 3.4% of average load 0.300333 LDB: TIME 683.997 LOAD: AVG 0.300333 MAX 0.32875 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.9 MB LDB: TIME 684 LOAD: AVG 0.300333 MAX 0.32875 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: TIME 684.004 LOAD: AVG 0.300333 MAX 0.31689 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: ============== END OF LOAD BALANCING =============== 684.006 LDB: =============== DONE WITH MIGRATION ================ 684.009 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 -365.328 -382.073 -18.8593 -382.073 -641.245 -43.5244 -18.8593 -43.5244 74.3238 GPRESSURE: 77000 -391.262 -519.585 11.8842 -265.793 -393.871 116.055 -42.005 -20.3831 -93.3119 PRESSAVG: 77000 -10.1467 7.34269 2.80356 7.34269 -7.12535 40.0074 2.80356 40.0074 3.87048 GPRESSAVG: 77000 -8.91865 6.11276 1.90988 6.79132 -6.17823 41.7524 2.62682 37.2434 2.09326 TIMING: 77000 CPU: 662.786, 0.00865044/step Wall: 662.786, 0.00865044/step, 0.0552667 hours remaining, 3700.902344 MB of memory in use. ENERGY: 77000 1805.6565 10272.1082 6875.3996 76.6840 -67808.4644 -722.8959 0.0000 0.0000 21845.7778 -27655.7342 308.7657 -49501.5120 -27490.1943 309.3095 -310.7495 -292.8149 309464.4893 -4.4672 -4.3345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE AT STEP 77500 WRITING COORDINATES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 77500 TO 310 KELVIN. PRESSURE: 77500 -654.307 -235.014 218.973 -235.014 -604.794 -125.805 218.973 -125.805 226.195 GPRESSURE: 77500 -512.606 -118.991 83.4579 -89.1886 -622.253 -35.1248 315.927 -347.602 202.154 PRESSAVG: 77500 -94.0658 -0.246017 -16.0979 -0.246017 15.4557 42.1218 -16.0979 42.1218 0.898424 GPRESSAVG: 77500 -96.3487 1.34453 -16.5384 -2.34963 13.6834 42.6422 -17.05 42.2454 3.82503 TIMING: 77500 CPU: 667.069, 0.00856616/step Wall: 667.069, 0.00856616/step, 0.0535385 hours remaining, 3700.902344 MB of memory in use. ENERGY: 77500 1862.3678 10253.9984 6936.2024 87.1154 -67727.6915 -882.4210 0.0000 0.0000 21951.7503 -27518.6782 310.2635 -49470.4285 -27206.2260 308.1874 -344.3022 -310.9020 310334.7978 -25.9039 -26.2801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77500 WRITING COORDINATES TO DCD FILE AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 78000 TO 310 KELVIN. PRESSURE: 78000 210.935 198.742 127.762 198.742 381.721 -6.4481 127.762 -6.4481 960.291 GPRESSURE: 78000 132.669 -50.6841 -43.9695 210.653 552.072 122.729 16.3443 -85.3922 844.561 PRESSAVG: 78000 40.4725 -37.4123 -0.491261 -37.4123 95.1512 28.0036 -0.491261 28.0036 -3.32538 GPRESSAVG: 78000 40.3447 -38.8113 1.97745 -35.7876 95.9487 29.0983 -1.80525 26.9208 -4.15987 TIMING: 78000 CPU: 671.356, 0.008575/step Wall: 671.356, 0.008575/step, 0.0524028 hours remaining, 3700.902344 MB of memory in use. ENERGY: 78000 1836.5652 10383.1814 6818.8455 95.5308 -68161.5671 -401.3244 0.0000 0.0000 22027.9170 -27400.8515 311.3401 -49428.7685 -27288.4514 310.8073 517.6494 509.7674 309791.5585 44.0994 44.0445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -673.314 192.411 -152.579 192.411 -146.283 -354.711 -152.579 -354.711 6.42283 GPRESSURE: 78500 -358.259 118.423 -124.652 -25.5627 -191.905 -194.61 -111.975 -215.834 -197.769 PRESSAVG: 78500 29.6704 5.51448 -6.10062 5.51448 59.0184 29.4551 -6.10062 29.4551 -10.889 GPRESSAVG: 78500 28.3398 5.47481 -5.12579 5.3646 58.7595 29.1911 -3.92471 31.9157 -11.9052 TIMING: 78500 CPU: 675.632, 0.00855073/step Wall: 675.632, 0.00855072/step, 0.0510668 hours remaining, 3700.902344 MB of memory in use. ENERGY: 78500 1901.1921 10369.9518 6824.9115 81.7703 -67665.1127 -716.2440 0.0000 0.0000 21830.9807 -27372.5503 308.5566 -49203.5310 -27261.7814 310.3329 -271.0583 -249.3111 310881.3140 25.9333 25.0647 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 ============== 697.39 LDB: ============== END OF LOAD BALANCING =============== 697.39 LDB: =============== DONE WITH MIGRATION ================ 697.392 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 697.734 LDB: Largest compute 128 load 0.073429 is 24.4% of average load 0.301174 LDB: Average compute 0.010267 is 3.4% of average load 0.301174 LDB: TIME 697.737 LOAD: AVG 0.301174 MAX 0.32613 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.9 MB LDB: TIME 697.74 LOAD: AVG 0.301174 MAX 0.32613 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: TIME 697.742 LOAD: AVG 0.301174 MAX 0.317551 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: ============== END OF LOAD BALANCING =============== 697.745 LDB: =============== DONE WITH MIGRATION ================ 697.748 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 -337.633 221.222 -75.031 221.222 -729.884 -70.8366 -75.031 -70.8366 -265.388 GPRESSURE: 79000 -298.991 326.247 61.1063 81.9782 -721.26 -8.06468 -32.2421 -117.192 -304.009 PRESSAVG: 79000 -9.42218 -2.35099 -8.04643 -2.35099 31.9372 -28.5439 -8.04643 -28.5439 12.1695 GPRESSAVG: 79000 -8.41911 -0.150652 -8.58672 -0.605168 32.6404 -30.3875 -6.36634 -27.3437 9.91699 TIMING: 79000 CPU: 679.937, 0.00860943/step Wall: 679.937, 0.00860943/step, 0.0502217 hours remaining, 3700.902344 MB of memory in use. ENERGY: 79000 1876.1635 10385.7779 6890.2500 83.5151 -67588.7030 -874.9652 0.0000 0.0000 22019.0381 -27208.9236 311.2146 -49227.9616 -27007.8256 310.5211 -444.3015 -441.4199 309411.7427 11.5615 11.3794 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 -494.64 12.7777 181.194 12.7777 -211.375 3.22823 181.194 3.22823 -470.626 GPRESSURE: 79500 -397.509 51.0325 137.006 -77.3142 -305.345 -138.622 97.7929 40.3895 -534.985 PRESSAVG: 79500 7.47165 -56.1434 -28.6787 -56.1434 -11.3602 5.60753 -28.6787 5.60753 5.53672 GPRESSAVG: 79500 7.31569 -56.5589 -27.8605 -58.0335 -10.1927 5.74406 -28.9204 6.64067 3.42538 TIMING: 79500 CPU: 684.241, 0.00860831/step Wall: 684.241, 0.00860831/step, 0.0490196 hours remaining, 3700.902344 MB of memory in use. ENERGY: 79500 1916.0534 10333.4234 6880.9878 89.6198 -68007.0375 -604.9008 0.0000 0.0000 21755.5737 -27636.2801 307.4908 -49391.8538 -27616.1074 310.8686 -392.2137 -412.6133 309658.7865 0.5494 0.1828 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 -378.868 30.9459 170.343 30.9459 -449.515 280.552 170.343 280.552 190.344 GPRESSURE: 80000 -383.445 -3.73808 46.3599 -17.536 -452.002 105.092 321.81 457.612 173.748 PRESSAVG: 80000 57.8837 21.994 -20.1087 21.994 51.9479 -22.1611 -20.1087 -22.1611 8.69311 GPRESSAVG: 80000 58.621 23.6161 -19.5052 23.7458 51.4 -23.5245 -21.3346 -22.3106 8.64277 TIMING: 80000 CPU: 688.512, 0.00854233/step Wall: 688.512, 0.00854233/step, 0.0474574 hours remaining, 3700.902344 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 1896.6521 10516.8039 6839.2324 71.2389 -68026.2221 -761.6967 0.0000 0.0000 21963.3311 -27500.6604 310.4272 -49463.9915 -27301.4591 309.3892 -212.6796 -220.5665 308852.9035 39.5082 39.5546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 711.106 LDB: ============== END OF LOAD BALANCING =============== 711.106 LDB: =============== DONE WITH MIGRATION ================ 711.108 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 711.447 LDB: Largest compute 128 load 0.066581 is 22.0% of average load 0.302078 LDB: Average compute 0.010304 is 3.4% of average load 0.302078 LDB: TIME 711.449 LOAD: AVG 0.302078 MAX 0.336009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.9 MB LDB: TIME 711.452 LOAD: AVG 0.302078 MAX 0.336009 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: TIME 711.454 LOAD: AVG 0.302078 MAX 0.318724 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: ============== END OF LOAD BALANCING =============== 711.457 LDB: =============== DONE WITH MIGRATION ================ 711.46 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 -255.062 244.868 148.541 244.868 -308.877 1.0863 148.541 1.0863 54.3621 GPRESSURE: 80500 -196.219 226.216 319.329 269.781 -384.478 -31.1268 33.2737 68.4664 97.5934 PRESSAVG: 80500 8.87324 12.1877 21.2888 12.1877 50.9026 21.7927 21.2888 21.7927 5.49362 GPRESSAVG: 80500 8.633 11.8996 21.6755 12.1754 49.076 22.1499 20.1372 22.278 4.69575 TIMING: 80500 CPU: 692.794, 0.00856468/step Wall: 692.794, 0.00856468/step, 0.046392 hours remaining, 3700.902344 MB of memory in use. ENERGY: 80500 1871.9740 10465.3379 6835.8349 88.6158 -67985.0028 -782.5748 0.0000 0.0000 22111.4335 -27394.3815 312.5205 -49505.8151 -27187.6907 309.4544 -169.8592 -161.0346 309632.8990 21.7565 20.8016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 32.8408 -46.9718 154.856 -46.9718 520.333 -56.4994 154.856 -56.4994 -22.3125 GPRESSURE: 81000 143.952 14.3125 273.834 -177.846 504.07 4.82588 50.3543 -137.608 -71.5316 PRESSAVG: 81000 65.1796 -57.0573 -6.65465 -57.0573 -12.4869 29.7779 -6.65465 29.7779 5.62356 GPRESSAVG: 81000 65.9483 -57.4049 -6.18672 -57.3344 -10.6918 28.8221 -7.55881 30.5479 4.04163 TIMING: 81000 CPU: 697.102, 0.0086157/step Wall: 697.102, 0.0086157/step, 0.0454718 hours remaining, 3700.902344 MB of memory in use. ENERGY: 81000 1866.6571 10423.8055 6874.5126 84.0046 -68076.2079 -611.1410 0.0000 0.0000 21817.8163 -27620.5528 308.3705 -49438.3691 -27563.4394 310.3085 176.9539 192.1634 309712.1873 19.4388 19.7660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 40.904 -179.502 -85.5785 -179.502 -319.722 70.2143 -85.5785 70.2143 324.267 GPRESSURE: 81500 99.1194 37.5291 138.587 -118.945 -341.864 108.846 34.6581 29.2875 370.914 PRESSAVG: 81500 -90.8763 -21.9373 -1.86696 -21.9373 50.7743 -5.71718 -1.86696 -5.71718 1.06117 GPRESSAVG: 81500 -90.507 -23.1739 -1.25369 -22.3778 50.1521 -6.2681 -1.04602 -2.64633 -0.562438 TIMING: 81500 CPU: 701.433, 0.00866106/step Wall: 701.433, 0.00866106/step, 0.0445082 hours remaining, 3700.902344 MB of memory in use. ENERGY: 81500 1900.2074 10487.4835 6827.4684 84.5391 -67843.2046 -733.8035 0.0000 0.0000 21984.1508 -27293.1589 310.7215 -49277.3096 -27064.8759 309.0776 15.1495 42.7233 310039.3174 -13.0136 -13.6391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 724.91 LDB: ============== END OF LOAD BALANCING =============== 724.91 LDB: =============== DONE WITH MIGRATION ================ 724.912 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 725.257 LDB: Largest compute 128 load 0.066958 is 22.2% of average load 0.301777 LDB: Average compute 0.010294 is 3.4% of average load 0.301777 LDB: TIME 725.26 LOAD: AVG 0.301777 MAX 0.336358 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.9 MB LDB: TIME 725.262 LOAD: AVG 0.301777 MAX 0.336358 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: TIME 725.265 LOAD: AVG 0.301777 MAX 0.318332 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: ============== END OF LOAD BALANCING =============== 725.267 LDB: =============== DONE WITH MIGRATION ================ 725.269 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 -542.099 -102.298 -366.063 -102.298 -139.934 -45.0621 -366.063 -45.0621 -527.037 GPRESSURE: 82000 -632.96 101.944 -443.501 -87.1371 -94.9327 -60.0643 -402.4 -36.4994 -461.584 PRESSAVG: 82000 41.8931 -32.0889 -63.8097 -32.0889 73.7593 -26.982 -63.8097 -26.982 4.87439 GPRESSAVG: 82000 41.8084 -33.9951 -65.8708 -31.2995 72.7626 -29.7696 -63.9291 -28.2445 5.33035 TIMING: 82000 CPU: 705.753, 0.00864038/step Wall: 705.753, 0.00864038/step, 0.0432019 hours remaining, 3700.902344 MB of memory in use. ENERGY: 82000 1903.9432 10359.0245 6879.6348 86.2366 -67797.2072 -856.2940 0.0000 0.0000 21893.5338 -27531.1282 309.4407 -49424.6620 -27379.4945 310.6592 -403.0233 -396.4923 310181.4342 40.1756 39.9671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE AT STEP 82500 WRITING COORDINATES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 82500 TO 310 KELVIN. PRESSURE: 82500 360.798 394.039 -418.577 394.039 395.623 -196.286 -418.577 -196.286 259.677 GPRESSURE: 82500 281.44 374.545 -384.081 377.26 314.901 -152.047 -525.111 25.0224 401.194 PRESSAVG: 82500 -62.3891 5.64448 -15.1917 5.64448 28.4768 13.3029 -15.1917 13.3029 1.31715 GPRESSAVG: 82500 -63.2402 5.57929 -16.8344 4.74493 28.7195 12.747 -13.2399 12.2752 1.77832 TIMING: 82500 CPU: 710.029, 0.00855145/step Wall: 710.029, 0.00855145/step, 0.0415696 hours remaining, 3700.902344 MB of memory in use. ENERGY: 82500 1830.5617 10382.4346 6892.9730 84.1159 -67966.3790 -663.3043 0.0000 0.0000 21892.2160 -27547.3822 309.4221 -49439.5982 -27368.8041 309.7774 338.6995 332.5115 310243.0690 -10.8651 -10.9141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82500 WRITING COORDINATES TO DCD FILE AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83000 TO 310 KELVIN. PRESSURE: 83000 -245.608 -165.976 190.037 -165.976 -520.163 -240.547 190.037 -240.547 -446.937 GPRESSURE: 83000 -215.382 -279.206 -0.0111718 -83.5007 -350.789 -227.677 -4.85515 -303.74 -588.73 PRESSAVG: 83000 48.2809 -62.0163 -2.34443 -62.0163 82.8453 -4.97997 -2.34443 -4.97997 1.21596 GPRESSAVG: 83000 50.1274 -61.4857 -2.88056 -65.5312 82.9052 -5.86969 -0.908045 -3.47069 1.49264 TIMING: 83000 CPU: 714.318, 0.00857936/step Wall: 714.318, 0.00857936/step, 0.0405137 hours remaining, 3700.902344 MB of memory in use. ENERGY: 83000 1897.7759 10393.2082 6898.7805 86.7101 -68088.0934 -691.0275 0.0000 0.0000 21715.0382 -27787.6080 306.9179 -49502.6462 -27755.8386 309.6517 -404.2358 -384.9673 309930.8855 44.1141 44.8417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 738.613 LDB: ============== END OF LOAD BALANCING =============== 738.613 LDB: =============== DONE WITH MIGRATION ================ 738.614 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 738.955 LDB: Largest compute 128 load 0.065649 is 21.8% of average load 0.300797 LDB: Average compute 0.010275 is 3.4% of average load 0.300797 LDB: TIME 738.958 LOAD: AVG 0.300797 MAX 0.328018 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.9 MB LDB: TIME 738.96 LOAD: AVG 0.300797 MAX 0.328018 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: TIME 738.963 LOAD: AVG 0.300797 MAX 0.31721 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: ============== END OF LOAD BALANCING =============== 738.966 LDB: =============== DONE WITH MIGRATION ================ 738.968 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 84.8031 -535.808 63.1224 -535.808 -108.728 65.1558 63.1224 65.1558 -131.453 GPRESSURE: 83500 102.788 -508.521 55.6997 -465.263 17.8478 -10.1951 300.636 -191.488 -118.355 PRESSAVG: 83500 -43.5103 -21.7462 3.24048 -21.7462 63.4636 -65.57 3.24048 -65.57 1.93224 GPRESSAVG: 83500 -42.4351 -23.9461 2.27223 -20.883 65.3294 -63.8892 4.30215 -70.2704 4.0037 TIMING: 83500 CPU: 718.596, 0.00855624/step Wall: 718.596, 0.00855624/step, 0.0392161 hours remaining, 3700.902344 MB of memory in use. ENERGY: 83500 1852.8278 10243.6580 6883.3718 80.2767 -67843.8939 -735.3355 0.0000 0.0000 21946.2600 -27572.8351 310.1859 -49519.0951 -27312.9509 307.5487 -51.7923 0.7604 310677.8338 7.2952 8.9660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84000 TO 310 KELVIN. PRESSURE: 84000 -13.928 53.8686 -255.462 53.8686 -344.648 265.97 -255.462 265.97 -331.581 GPRESSURE: 84000 3.13786 68.5885 -250.068 -5.64794 -179.042 291.939 -223.304 212.655 -436.034 PRESSAVG: 84000 -48.2442 -9.89529 -10.7492 -9.89529 26.9641 -83.6727 -10.7492 -83.6727 1.33958 GPRESSAVG: 84000 -49.7205 -12.3316 -10.9678 -9.6848 27.9758 -83.7339 -10.7634 -82.1844 1.96505 TIMING: 84000 CPU: 722.929, 0.00866571/step Wall: 722.929, 0.00866571/step, 0.0385143 hours remaining, 3700.902344 MB of memory in use. ENERGY: 84000 1855.3458 10412.3894 6873.4861 81.8888 -67949.5736 -678.8652 0.0000 0.0000 21966.5605 -27438.7681 310.4729 -49405.3286 -27234.2504 309.1654 -230.0523 -203.9794 311267.3695 -6.6468 -6.5932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 -1139.95 -369.055 438.868 -369.055 -314.703 -10.2053 438.868 -10.2053 -1202.32 GPRESSURE: 84500 -1095.83 -383.131 363.385 -327.79 -250.926 -200.755 311.239 -139.316 -1199.27 PRESSAVG: 84500 -3.85956 -4.69184 -21.6492 -4.69184 65.0135 2.30811 -21.6492 2.30811 -14.6079 GPRESSAVG: 84500 -2.39642 -4.48948 -21.2541 -6.17933 64.7399 2.68539 -21.2892 -0.97342 -13.3723 TIMING: 84500 CPU: 727.219, 0.00857968/step Wall: 727.219, 0.00857968/step, 0.0369403 hours remaining, 3700.902344 MB of memory in use. ENERGY: 84500 1892.1330 10335.7566 6858.6605 94.2272 -67560.2130 -823.6871 0.0000 0.0000 22034.7583 -27168.3647 311.4368 -49203.1230 -26975.8331 309.8111 -885.6575 -848.6742 310709.8313 15.5154 16.3237 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 752.386 LDB: ============== END OF LOAD BALANCING =============== 752.387 LDB: =============== DONE WITH MIGRATION ================ 752.388 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 752.726 LDB: Largest compute 128 load 0.073817 is 24.4% of average load 0.302176 LDB: Average compute 0.010283 is 3.4% of average load 0.302176 LDB: TIME 752.73 LOAD: AVG 0.302176 MAX 0.324962 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.9 MB LDB: TIME 752.732 LOAD: AVG 0.302176 MAX 0.324962 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: TIME 752.733 LOAD: AVG 0.302176 MAX 0.318825 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: ============== END OF LOAD BALANCING =============== 752.736 LDB: =============== DONE WITH MIGRATION ================ 752.737 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 132.964 147.253 123.868 147.253 -94.968 -39.3837 123.868 -39.3837 -99.495 GPRESSURE: 85000 117.438 59.5808 158.442 112.382 -106.977 -96.484 63.4546 -242.161 -4.79879 PRESSAVG: 85000 11.0611 17.4089 9.83326 17.4089 38.0443 15.0302 9.83326 15.0302 -9.79912 GPRESSAVG: 85000 10.3817 20.4529 10.4272 16.1407 40.0655 15.2507 9.17659 16.4136 -10.5544 TIMING: 85000 CPU: 731.514, 0.00859067/step Wall: 731.514, 0.00859067/step, 0.0357945 hours remaining, 3700.902344 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 1874.5675 10235.4267 6944.8421 79.9790 -67726.4832 -672.3937 0.0000 0.0000 22019.1881 -27244.8735 311.2167 -49264.0616 -27048.6710 310.6016 -20.4997 1.8874 309194.2365 13.1021 13.2976 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 -683.085 360.94 -348.229 360.94 52.5293 133.898 -348.229 133.898 305.815 GPRESSURE: 85500 -618.641 340.194 -216.437 139.341 86.8964 16.173 -392.812 -46.8185 278.911 PRESSAVG: 85500 13.758 -7.79961 -56.0653 -7.79961 84.6678 25.7611 -56.0653 25.7611 8.80842 GPRESSAVG: 85500 15.8092 -9.46771 -55.5675 -9.49896 83.365 25.7486 -56.396 25.8405 8.71724 TIMING: 85500 CPU: 735.78, 0.00853071/step Wall: 735.78, 0.00853071/step, 0.0343598 hours remaining, 3700.902344 MB of memory in use. ENERGY: 85500 1912.9673 10342.1336 6871.0137 85.9207 -67896.9554 -779.3524 0.0000 0.0000 21954.4270 -27509.8454 310.3014 -49464.2724 -27347.3766 310.5632 -108.2469 -84.2780 310411.7093 35.7447 35.9638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85500 WRITING COORDINATES TO DCD FILE AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86000 TO 310 KELVIN. PRESSURE: 86000 529.442 -81.0682 -29.4828 -81.0682 -81.2512 12.9215 -29.4828 12.9215 161.098 GPRESSURE: 86000 608.124 -219.077 -119.411 -187.59 -40.4177 48.993 -101.013 -118.407 25.0856 PRESSAVG: 86000 71.1329 28.2488 -36.4625 28.2488 56.6027 33.2018 -36.4625 33.2018 14.1476 GPRESSAVG: 86000 72.4057 27.0561 -36.1032 29.1272 56.4956 34.1098 -35.8972 33.1531 12.9771 TIMING: 86000 CPU: 740.052, 0.00854413/step Wall: 740.052, 0.00854413/step, 0.0332272 hours remaining, 3700.902344 MB of memory in use. ENERGY: 86000 1832.0827 10263.3084 6908.1109 93.4643 -67968.5240 -744.6799 0.0000 0.0000 21994.0625 -27622.1752 310.8616 -49616.2377 -27528.6653 309.1398 203.0963 197.5973 309494.3893 47.2944 47.2928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 348.742 -96.0548 -169.861 -96.0548 174.685 387.91 -169.861 387.91 -595.558 GPRESSURE: 86500 367.823 -153.765 -130.783 -157.751 202.904 277.247 -225.265 461.94 -566.927 PRESSAVG: 86500 -16.7285 -36.1077 -44.2843 -36.1077 -33.0176 -28.8839 -44.2843 -28.8839 8.5917 GPRESSAVG: 86500 -16.7984 -34.8704 -45.064 -36.4998 -34.1169 -28.3454 -45.2332 -29.6961 9.12595 TIMING: 86500 CPU: 744.323, 0.00854277/step Wall: 744.323, 0.00854277/step, 0.0320354 hours remaining, 3700.902344 MB of memory in use. ENERGY: 86500 1871.9078 10472.6982 6930.6430 98.5199 -67870.1880 -706.1909 0.0000 0.0000 22106.9577 -27095.6522 312.4572 -49202.6100 -26852.7252 309.5269 -24.0437 1.2667 309581.2516 -13.7181 -13.9298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 766.099 LDB: ============== END OF LOAD BALANCING =============== 766.099 LDB: =============== DONE WITH MIGRATION ================ 766.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 766.446 LDB: Largest compute 128 load 0.064452 is 21.3% of average load 0.302147 LDB: Average compute 0.010311 is 3.4% of average load 0.302147 LDB: TIME 766.449 LOAD: AVG 0.302147 MAX 0.327291 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.9 MB LDB: TIME 766.452 LOAD: AVG 0.302147 MAX 0.327291 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: TIME 766.453 LOAD: AVG 0.302147 MAX 0.318111 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: ============== END OF LOAD BALANCING =============== 766.456 LDB: =============== DONE WITH MIGRATION ================ 766.458 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 REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 -258.039 -11.3485 54.7781 -11.3485 -18.8034 -111.38 54.7781 -111.38 -424.478 GPRESSURE: 87000 -151.653 -256.357 46.9093 16.0352 -139.555 -100.607 177.139 -13.8549 -420.677 PRESSAVG: 87000 51.4784 -33.7815 -35.4016 -33.7815 9.95184 4.24474 -35.4016 4.24474 3.17303 GPRESSAVG: 87000 52.4658 -33.8847 -37.3868 -34.1965 10.0384 5.24661 -33.5803 6.46159 2.6626 TIMING: 87000 CPU: 748.676, 0.00870651/step Wall: 748.676, 0.00870651/step, 0.0314402 hours remaining, 3700.902344 MB of memory in use. ENERGY: 87000 1901.2657 10386.9620 6923.4713 90.1963 -68041.9215 -505.4344 0.0000 0.0000 22001.5432 -27243.9175 310.9673 -49245.4607 -27064.3222 311.9573 -233.7737 -237.2949 309492.4769 21.5344 21.7223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 418.957 124.191 -258.352 124.191 51.2677 -32.165 -258.352 -32.165 1005.11 GPRESSURE: 87500 467.234 302.96 -264.644 44.4366 176.766 -27.9379 -141.732 19.9004 865.848 PRESSAVG: 87500 46.3022 -34.524 -76.7373 -34.524 1.84495 33.6305 -76.7373 33.6305 -19.3241 GPRESSAVG: 87500 46.664 -31.7042 -78.9309 -35.0313 1.29882 34.7864 -77.888 32.5729 -18.8818 TIMING: 87500 CPU: 752.98, 0.00860641/step Wall: 752.98, 0.00860641/step, 0.0298834 hours remaining, 3700.902344 MB of memory in use. ENERGY: 87500 1845.7549 10437.3398 6812.1092 82.7229 -67546.5356 -705.2288 0.0000 0.0000 21945.2058 -27128.6318 310.1710 -49073.8375 -26955.9990 311.1303 491.7772 503.2824 310710.1360 9.6077 9.6937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 -210.864 -73.0365 121.167 -73.0365 96.9174 -14.7066 121.167 -14.7066 -236.601 GPRESSURE: 88000 -136.434 -147.064 202.797 -161.398 101.399 58.2187 -57.5477 -71.151 -203.846 PRESSAVG: 88000 -62.503 -25.6929 -11.4894 -25.6929 77.7842 31.8431 -11.4894 31.8431 11.0648 GPRESSAVG: 88000 -59.6468 -25.6842 -12.8183 -24.9207 79.0593 33.3475 -14.4956 29.9813 11.7831 TIMING: 88000 CPU: 757.272, 0.00858458/step Wall: 757.272, 0.00858458/step, 0.0286153 hours remaining, 3700.902344 MB of memory in use. ENERGY: 88000 1892.8785 10317.5543 6839.9385 95.1321 -67798.9777 -787.4345 0.0000 0.0000 21975.6581 -27465.2508 310.6015 -49440.9089 -27319.4501 310.4217 -116.8491 -79.6272 310328.8774 8.7820 10.3986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 779.875 LDB: ============== END OF LOAD BALANCING =============== 779.875 LDB: =============== DONE WITH MIGRATION ================ 779.876 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 780.221 LDB: Largest compute 128 load 0.068257 is 22.6% of average load 0.301773 LDB: Average compute 0.010294 is 3.4% of average load 0.301773 LDB: TIME 780.225 LOAD: AVG 0.301773 MAX 0.330252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.9 MB LDB: TIME 780.226 LOAD: AVG 0.301773 MAX 0.330252 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: TIME 780.229 LOAD: AVG 0.301773 MAX 0.318055 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.9 MB LDB: ============== END OF LOAD BALANCING =============== 780.232 LDB: =============== DONE WITH MIGRATION ================ 780.233 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 2.00217 205.266 -20.9616 205.266 71.5728 255.376 -20.9616 255.376 639.167 GPRESSURE: 88500 136.978 75.1499 -4.7814 137.534 152.867 197.042 -23.076 252.815 453.074 PRESSAVG: 88500 -16.5863 4.04571 -14.1411 4.04571 55.0452 16.3358 -14.1411 16.3358 -0.885094 GPRESSAVG: 88500 -17.3855 5.88075 -15.0896 4.36517 54.837 18.5093 -15.6181 16.3778 0.30609 TIMING: 88500 CPU: 761.537, 0.00853105/step Wall: 761.537, 0.00853105/step, 0.027252 hours remaining, 3700.902344 MB of memory in use. ENERGY: 88500 1839.8362 10519.6512 6826.6812 97.8386 -67972.4512 -671.1145 0.0000 0.0000 21915.5506 -27444.0080 309.7519 -49359.5586 -27292.8683 310.0250 237.5808 247.6397 309986.3345 12.5246 12.5858 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 232.339 -147.061 464.608 -147.061 176.741 -86.1301 464.608 -86.1301 498.751 GPRESSURE: 89000 252.206 -198.831 275.639 -136.959 159.628 -32.899 328.739 -220.318 467.944 PRESSAVG: 89000 -81.339 -49.6261 -7.55732 -49.6261 55.4445 35.9808 -7.55732 35.9808 12.9745 GPRESSAVG: 89000 -81.5148 -51.0162 -9.97572 -47.2621 55.5058 37.0496 -7.7936 34.5693 12.3879 TIMING: 89000 CPU: 765.781, 0.00848704/step Wall: 765.781, 0.00848704/step, 0.0259326 hours remaining, 3706.902344 MB of memory in use. ENERGY: 89000 1876.5498 10303.4207 6888.2515 83.3867 -67932.0172 -488.8087 0.0000 0.0000 21814.3487 -27454.8684 308.3215 -49269.2171 -27402.1245 309.9828 302.6105 293.2594 311054.5169 -4.3067 -4.5404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 443.065 244.55 435.502 244.55 208.862 93.8415 435.502 93.8415 107.399 GPRESSURE: 89500 376.379 131.191 279.142 245.894 238.903 27.3804 498.018 331.011 209.794 PRESSAVG: 89500 -28.8833 -55.6531 10.1899 -55.6531 -7.80172 26.8767 10.1899 26.8767 5.32007 GPRESSAVG: 89500 -29.4702 -55.2285 8.79905 -55.7771 -7.92495 28.9794 10.9519 28.0023 6.47579 TIMING: 89500 CPU: 770.067, 0.0085711/step Wall: 770.067, 0.0085711/step, 0.024999 hours remaining, 3706.902344 MB of memory in use. ENERGY: 89500 1883.3576 10230.8918 6919.9086 86.0314 -68057.4574 -626.1250 0.0000 0.0000 21913.6392 -27649.7538 309.7249 -49563.3929 -27509.2088 310.0743 253.1086 275.0252 309785.4551 -10.4550 -10.3065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 793.547 LDB: ============== END OF LOAD BALANCING =============== 793.547 LDB: =============== DONE WITH MIGRATION ================ 793.548 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 793.889 LDB: Largest compute 128 load 0.068794 is 22.8% of average load 0.301566 LDB: Average compute 0.010294 is 3.4% of average load 0.301566 LDB: TIME 793.892 LOAD: AVG 0.301566 MAX 0.325828 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.9 MB LDB: TIME 793.894 LOAD: AVG 0.301566 MAX 0.325828 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: TIME 793.897 LOAD: AVG 0.301566 MAX 0.317809 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: ============== END OF LOAD BALANCING =============== 793.899 LDB: =============== DONE WITH MIGRATION ================ 793.901 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 -296.292 23.3642 305.087 23.3642 79.4113 -121.792 305.087 -121.792 168.785 GPRESSURE: 90000 -251.314 49.7247 343.188 -71.241 -42.2907 -15.9832 193.996 -20.5862 300.061 PRESSAVG: 90000 30.9902 -39.5784 44.5249 -39.5784 10.8967 40.3697 44.5249 40.3697 5.79885 GPRESSAVG: 90000 30.6675 -40.2655 44.1219 -39.7581 9.35453 40.2063 42.3126 42.5971 4.83385 TIMING: 90000 CPU: 774.381, 0.00862894/step Wall: 774.381, 0.00862894/step, 0.0239693 hours remaining, 3706.902344 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 1894.2601 10355.3678 6904.8553 86.9222 -67925.2133 -719.3479 0.0000 0.0000 22053.6616 -27349.4943 311.7039 -49403.1559 -27076.6814 308.3541 -16.0319 2.1523 308948.3720 15.8952 14.9520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90500 WRITING COORDINATES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 90500 TO 310 KELVIN. PRESSURE: 90500 405.996 147.595 -127.308 147.595 -342.422 203.699 -127.308 203.699 -81.2024 GPRESSURE: 90500 514.943 282.208 -232.675 306.974 -143.98 233.366 73.6312 149.51 -222.029 PRESSAVG: 90500 66.8117 -64.8132 -38.6048 -64.8132 42.1321 -24.7628 -38.6048 -24.7628 13.6597 GPRESSAVG: 90500 66.5263 -62.574 -39.5706 -62.5928 43.3685 -24.213 -36.8946 -26.8986 14.5918 TIMING: 90500 CPU: 778.636, 0.00850916/step Wall: 778.636, 0.00850916/step, 0.0224547 hours remaining, 3706.902344 MB of memory in use. ENERGY: 90500 1908.7603 10237.0392 6901.3157 79.5083 -67792.0962 -753.5689 0.0000 0.0000 21796.2693 -27622.7722 308.0660 -49419.0416 -27550.1637 310.5828 -5.8760 49.6446 309978.3570 40.8678 41.4955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90500 WRITING COORDINATES TO DCD FILE AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91000 TO 310 KELVIN. PRESSURE: 91000 507.489 -276.386 -186.367 -276.386 -373.462 -371.289 -186.367 -371.289 -432.367 GPRESSURE: 91000 360.372 -178.81 98.1714 -96.8529 -182.234 -403.718 -206.804 -400.562 -382.971 PRESSAVG: 91000 -28.3943 -70.6597 -29.2576 -70.6597 -7.18651 15.0339 -29.2576 15.0339 -11.8055 GPRESSAVG: 91000 -28.9942 -71.1486 -27.4328 -72.1214 -7.44259 14.0923 -29.8187 13.3316 -12.2674 TIMING: 91000 CPU: 782.9, 0.00852933/step Wall: 782.9, 0.00852933/step, 0.0213233 hours remaining, 3706.902344 MB of memory in use. ENERGY: 91000 1845.5329 10414.2958 6845.5563 81.6411 -67872.9196 -764.7556 0.0000 0.0000 22114.3332 -27336.3159 312.5615 -49450.6491 -27025.9476 308.5460 -99.4468 -68.2777 309561.9688 -15.7954 -16.2347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 807.216 LDB: ============== END OF LOAD BALANCING =============== 807.216 LDB: =============== DONE WITH MIGRATION ================ 807.217 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 807.562 LDB: Largest compute 128 load 0.062280 is 20.6% of average load 0.301893 LDB: Average compute 0.010319 is 3.4% of average load 0.301893 LDB: TIME 807.566 LOAD: AVG 0.301893 MAX 0.338976 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.9 MB LDB: TIME 807.568 LOAD: AVG 0.301893 MAX 0.338976 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: TIME 807.572 LOAD: AVG 0.301893 MAX 0.318308 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: ============== END OF LOAD BALANCING =============== 807.574 LDB: =============== DONE WITH MIGRATION ================ 807.577 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 375.792 -64.5509 48.0583 -64.5509 104.922 211.653 48.0583 211.653 374.928 GPRESSURE: 91500 347.235 11.4966 23.9873 -112.569 297.922 338.423 148.544 127.592 259.126 PRESSAVG: 91500 -35.2781 -6.70293 57.1389 -6.70293 45.2511 -71.5536 57.1389 -71.5536 14.9796 GPRESSAVG: 91500 -36.7218 -7.0868 55.3443 -5.22201 44.8311 -71.1998 59.7589 -69.6096 13.619 TIMING: 91500 CPU: 787.212, 0.00862338/step Wall: 787.212, 0.00862339/step, 0.0203608 hours remaining, 3706.902344 MB of memory in use. ENERGY: 91500 1854.0350 10306.4997 6875.0321 65.0394 -68104.9159 -671.4677 0.0000 0.0000 21779.9154 -27895.8621 307.8348 -49675.7774 -27850.8616 309.6756 285.2139 301.4276 308091.1542 8.3175 7.2428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 95.9353 -79.6524 -63.6697 -79.6524 394.015 163.066 -63.6697 163.066 649.496 GPRESSURE: 92000 127.938 -18.2477 -124.233 -76.5253 506.208 65.4157 141.056 91.2091 574.26 PRESSAVG: 92000 59.0657 -1.21006 22.8583 -1.21006 89.6772 -37.0086 22.8583 -37.0086 -17.3302 GPRESSAVG: 92000 57.0972 -0.00876462 23.967 -1.67053 89.2427 -35.3894 23.7427 -36.8855 -16.6604 TIMING: 92000 CPU: 791.5, 0.00857707/step Wall: 791.5, 0.00857707/step, 0.0190602 hours remaining, 3706.902344 MB of memory in use. ENERGY: 92000 1911.4825 10394.1918 6940.3633 68.8787 -68427.0146 -418.4444 0.0000 0.0000 22210.2496 -27320.2931 313.9171 -49530.5427 -27004.1563 308.5291 379.8153 402.8018 308888.1473 43.8042 43.2265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 -115.739 212.88 186.879 212.88 38.1815 -31.3155 186.879 -31.3155 25.1135 GPRESSURE: 92500 -17.8075 314.063 151.854 222.603 61.1987 -151.291 75.1989 150.445 -14.8792 PRESSAVG: 92500 82.3134 -45.4794 25.1244 -45.4794 -3.25997 -21.7104 25.1244 -21.7104 12.4622 GPRESSAVG: 92500 82.5405 -44.8194 27.2353 -45.4837 -5.05266 -21.9272 25.6271 -21.0309 13.4655 TIMING: 92500 CPU: 795.77, 0.00853902/step Wall: 795.77, 0.00853902/step, 0.0177896 hours remaining, 3706.902344 MB of memory in use. ENERGY: 92500 1914.4834 10376.8781 6869.6818 75.0290 -67898.7997 -743.3722 0.0000 0.0000 22064.6653 -27341.4342 311.8595 -49406.0995 -27122.9659 310.1402 -17.4814 9.5040 310019.2038 30.5052 30.3178 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 ============== 820.98 LDB: ============== END OF LOAD BALANCING =============== 820.98 LDB: =============== DONE WITH MIGRATION ================ 820.981 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 821.333 LDB: Largest compute 128 load 0.067054 is 22.2% of average load 0.301759 LDB: Average compute 0.010335 is 3.4% of average load 0.301759 LDB: TIME 821.337 LOAD: AVG 0.301759 MAX 0.336196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.9 MB LDB: TIME 821.339 LOAD: AVG 0.301759 MAX 0.336196 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: TIME 821.342 LOAD: AVG 0.301759 MAX 0.318197 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: ============== END OF LOAD BALANCING =============== 821.345 LDB: =============== DONE WITH MIGRATION ================ 821.348 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93000 TO 310 KELVIN. PRESSURE: 93000 -322.736 229.504 -35.4418 229.504 242.011 197.16 -35.4418 197.16 580.803 GPRESSURE: 93000 -241.489 335.32 -19.7523 166.512 212.018 42.8877 -204.265 303.766 572.583 PRESSAVG: 93000 7.35409 -27.5186 7.93459 -27.5186 22.7631 -37.438 7.93459 -37.438 -14.8981 GPRESSAVG: 93000 6.74752 -28.9744 8.80151 -25.541 22.7095 -37.6677 7.0762 -37.8692 -14.4799 TIMING: 93000 CPU: 800.124, 0.00870808/step Wall: 800.124, 0.00870808/step, 0.0169324 hours remaining, 3706.902344 MB of memory in use. ENERGY: 93000 1865.9353 10293.1583 6871.7544 83.7381 -67882.8345 -676.2583 0.0000 0.0000 21957.6634 -27486.8432 310.3471 -49444.5067 -27353.2737 310.3659 166.6926 181.0373 308984.1849 5.0730 4.9924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 424.534 -332.483 105.374 -332.483 -36.1594 179.399 105.374 179.399 -242.582 GPRESSURE: 93500 321.442 -281.973 148.526 -333.565 64.1294 242.286 96.8209 191.169 -198.458 PRESSAVG: 93500 11.8183 -6.33131 -8.3743 -6.33131 128.131 -28.3837 -8.3743 -28.3837 -4.62986 GPRESSAVG: 93500 10.8609 -8.31292 -6.75451 -7.55948 127.451 -28.0482 -8.81497 -29.6633 -4.0925 TIMING: 93500 CPU: 804.42, 0.00859283/step Wall: 804.42, 0.00859283/step, 0.0155148 hours remaining, 3706.902344 MB of memory in use. ENERGY: 93500 1897.1656 10304.4366 6879.8392 77.0586 -68259.2935 -491.0198 0.0000 0.0000 21909.8198 -27681.9934 309.6709 -49591.8133 -27487.0529 309.3618 48.5976 62.3712 309099.9184 45.1066 44.7400 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 -339.545 -311.194 -103.192 -311.194 -371.981 25.8866 -103.192 25.8866 -401.806 GPRESSURE: 94000 -302.716 -186.773 -128.458 -344.1 -259.088 -14.835 -78.1826 -31.6422 -379.003 PRESSAVG: 94000 -82.5118 -39.3699 6.88779 -39.3699 2.69703 11.2538 6.88779 11.2538 8.71067 GPRESSAVG: 94000 -81.32 -38.7366 7.2141 -40.7669 3.21589 9.31478 8.34849 13.0956 7.48183 TIMING: 94000 CPU: 808.702, 0.0085624/step Wall: 808.702, 0.0085624/step, 0.0142707 hours remaining, 3706.902344 MB of memory in use. ENERGY: 94000 1850.6801 10305.2458 6916.4815 85.7935 -67622.4890 -917.5285 0.0000 0.0000 21910.7676 -27471.0490 309.6843 -49381.8166 -27170.6910 308.2904 -371.1106 -313.6020 309383.5562 -23.7014 -23.5408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -276.912 321.064 -38.3997 321.064 484.323 -90.6682 -38.3997 -90.6682 55.4921 GPRESSURE: 94500 -225.982 307.389 -160.761 334.05 514.257 -33.1722 -84.9032 -46.7936 62.7136 PRESSAVG: 94500 -108.082 -21.4177 0.0801644 -21.4177 44.365 2.56887 0.0801644 2.56887 4.07044 GPRESSAVG: 94500 -107.287 -21.3075 -2.08336 -22.8992 46.0607 2.5877 -0.252767 4.63398 1.82458 TIMING: 94500 CPU: 812.986, 0.00856958/step Wall: 812.986, 0.00856958/step, 0.0130924 hours remaining, 3706.902344 MB of memory in use. ENERGY: 94500 1834.0381 10362.1661 6946.1407 84.1792 -67900.8776 -741.4621 0.0000 0.0000 22270.3965 -27145.4191 314.7673 -49415.8157 -26797.9678 309.3055 87.6346 116.9961 309178.8406 -19.8822 -19.8007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 834.745 LDB: ============== END OF LOAD BALANCING =============== 834.745 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 834.747 LDB: ============= START OF LOAD BALANCING ============== 835.088 LDB: Largest compute 128 load 0.065934 is 21.8% of average load 0.301776 LDB: Average compute 0.010310 is 3.4% of average load 0.301776 LDB: TIME 835.09 LOAD: AVG 0.301776 MAX 0.331702 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.9 MB LDB: TIME 835.093 LOAD: AVG 0.301776 MAX 0.331702 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: TIME 835.095 LOAD: AVG 0.301776 MAX 0.318315 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: ============== END OF LOAD BALANCING =============== 835.098 LDB: =============== DONE WITH MIGRATION ================ 835.1 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 735.204 196.81 -43.3776 196.81 161.122 573.757 -43.3776 573.757 102.61 GPRESSURE: 95000 686.571 480.751 -195.243 123.146 310.067 524.143 -75.7866 404.325 147.34 PRESSAVG: 95000 -25.6425 -25.5334 -31.4285 -25.5334 81.051 15.9088 -31.4285 15.9088 -5.4183 GPRESSAVG: 95000 -24.0224 -24.9943 -31.926 -22.7859 81.1319 16.9151 -30.4648 15.625 -5.81752 TIMING: 95000 CPU: 817.303, 0.00863408/step Wall: 817.303, 0.00863408/step, 0.0119918 hours remaining, 3706.902344 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 1944.2181 10341.1996 6924.1064 80.0947 -67695.6904 -573.6084 0.0000 0.0000 22257.0027 -26722.6773 314.5779 -48979.6800 -26249.1918 311.2229 332.9784 381.3259 309994.5240 16.6634 17.0973 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 -153.844 -280.098 208.353 -280.098 -194.902 277.261 208.353 277.261 176.014 GPRESSURE: 95500 -53.4719 -190.878 24.4239 -292.914 -224.89 244.055 86.3205 314.86 173.508 PRESSAVG: 95500 -11.6008 -0.423881 -29.6259 -0.423881 72.6899 36.7226 -29.6259 36.7226 -4.1719 GPRESSAVG: 95500 -10.348 -0.404014 -30.9179 0.226026 72.2733 37.8739 -28.9481 37.3138 -3.47724 TIMING: 95500 CPU: 821.602, 0.00859735/step Wall: 821.602, 0.00859735/step, 0.0107467 hours remaining, 3706.902344 MB of memory in use. ENERGY: 95500 1885.5282 10501.1763 6903.1036 78.5048 -68143.2003 -575.6801 0.0000 0.0000 21935.2711 -27415.2964 310.0306 -49350.5675 -27237.9400 311.2027 -57.5771 -34.9514 309263.4116 18.9724 19.4827 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 -186.954 -278.281 100.34 -278.281 639.492 -331.488 100.34 -331.488 167.871 GPRESSURE: 96000 -222.396 -319.937 127.126 -207.715 722.152 -268.483 218.15 -172.528 136.849 PRESSAVG: 96000 -10.1271 30.6923 60.1661 30.6923 25.1346 6.92606 60.1661 6.92606 -1.30225 GPRESSAVG: 96000 -8.19223 27.673 59.053 29.3097 24.3056 5.88393 59.1637 8.91216 -0.926833 TIMING: 96000 CPU: 825.89, 0.00857599/step Wall: 825.89, 0.00857599/step, 0.00952888 hours remaining, 3706.902344 MB of memory in use. ENERGY: 96000 1814.5006 10308.6079 6880.9275 75.8382 -68014.6915 -700.7064 0.0000 0.0000 21898.3719 -27737.1517 309.5091 -49635.5236 -27678.3824 309.6696 206.8028 212.2018 309972.5866 4.5684 5.0622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 848.486 LDB: ============== END OF LOAD BALANCING =============== 848.486 LDB: =============== DONE WITH MIGRATION ================ 848.488 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 848.831 LDB: Largest compute 128 load 0.068211 is 22.6% of average load 0.301685 LDB: Average compute 0.010289 is 3.4% of average load 0.301685 LDB: TIME 848.833 LOAD: AVG 0.301685 MAX 0.326367 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.9 MB LDB: TIME 848.836 LOAD: AVG 0.301685 MAX 0.326367 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: TIME 848.839 LOAD: AVG 0.301685 MAX 0.317673 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: ============== END OF LOAD BALANCING =============== 848.842 LDB: =============== DONE WITH MIGRATION ================ 848.844 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 -248.486 289.141 7.41035 289.141 -317.993 -32.7708 7.41035 -32.7708 -289.596 GPRESSURE: 96500 -344.897 68.5302 66.0968 199.711 -210.955 -185.27 60.1615 -225.274 -261.562 PRESSAVG: 96500 59.7286 5.69057 136.782 5.69057 86.7625 19.2771 136.782 19.2771 4.45196 GPRESSAVG: 96500 59.054 5.85932 136.369 4.13517 89.2208 17.6195 136.636 21.6154 4.97405 TIMING: 96500 CPU: 830.173, 0.00856485/step Wall: 830.173, 0.00856485/step, 0.00832693 hours remaining, 3706.902344 MB of memory in use. ENERGY: 96500 1884.7097 10224.9920 6926.0052 84.7306 -67786.5210 -801.2907 0.0000 0.0000 21792.9606 -27674.4136 308.0192 -49467.3742 -27577.9404 308.9313 -285.3584 -272.4713 309123.6270 50.3144 51.0829 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 -303.83 -180.959 381.036 -180.959 -388.379 290.341 381.036 290.341 -1010.01 GPRESSURE: 97000 -345.108 -226.88 188.661 -185.518 -315.945 278.292 555.394 131.047 -924.053 PRESSAVG: 97000 79.6382 56.8949 41.097 56.8949 136.812 9.67565 41.097 9.67565 -11.9402 GPRESSAVG: 97000 80.6486 55.8694 41.3553 57.4554 134.754 11.4479 40.8413 8.75868 -12.3899 TIMING: 97000 CPU: 834.463, 0.00858024/step Wall: 834.463, 0.00858024/step, 0.0071502 hours remaining, 3706.902344 MB of memory in use. ENERGY: 97000 1902.2411 10310.5697 6895.9876 74.0728 -67872.1424 -800.2766 0.0000 0.0000 21926.7469 -27562.8010 309.9101 -49489.5478 -27242.4100 308.6452 -567.4054 -528.3686 309393.0326 68.1701 67.6710 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 -580.381 -168.115 -359.017 -168.115 -673.793 -38.6101 -359.017 -38.6101 -825.905 GPRESSURE: 97500 -593.723 -221.369 -326.786 -206.644 -544.492 -35.2734 -412.43 -2.65539 -829.675 PRESSAVG: 97500 -61.019 46.606 17.3201 46.606 16.0164 -12.6929 17.3201 -12.6929 12.7126 GPRESSAVG: 97500 -59.9259 46.3881 17.3719 44.2081 17.2393 -16.1381 19.2987 -13.6112 13.1242 TIMING: 97500 CPU: 838.796, 0.00866683/step Wall: 838.796, 0.00866683/step, 0.00601863 hours remaining, 3706.902344 MB of memory in use. ENERGY: 97500 1897.8275 10371.5654 6949.8115 76.5826 -67875.4582 -722.4571 0.0000 0.0000 22097.0950 -27205.0334 312.3178 -49302.1284 -26915.1917 309.8239 -693.3598 -655.9634 309902.4827 -10.7633 -9.8542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 862.251 LDB: ============== END OF LOAD BALANCING =============== 862.252 LDB: =============== DONE WITH MIGRATION ================ 862.253 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 862.595 LDB: Largest compute 128 load 0.066327 is 22.0% of average load 0.301434 LDB: Average compute 0.010276 is 3.4% of average load 0.301434 LDB: TIME 862.598 LOAD: AVG 0.301434 MAX 0.331736 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.9 MB LDB: TIME 862.6 LOAD: AVG 0.301434 MAX 0.331736 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: TIME 862.604 LOAD: AVG 0.301434 MAX 0.317879 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: ============== END OF LOAD BALANCING =============== 862.606 LDB: =============== DONE WITH MIGRATION ================ 862.608 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 -703.015 117.329 -67.0936 117.329 -555.294 -161.17 -67.0936 -161.17 -692.851 GPRESSURE: 98000 -650.619 147.301 -104.265 50.5371 -600.276 -100.001 294.624 -223.423 -657.318 PRESSAVG: 98000 -86.99 -8.48515 -15.116 -8.48515 7.78718 -0.215631 -15.116 -0.21563 13.151 GPRESSAVG: 98000 -86.592 -7.71153 -16.7638 -11.3348 9.50127 2.11951 -14.4797 -0.380549 12.3172 TIMING: 98000 CPU: 843.094, 0.00859544/step Wall: 843.094, 0.00859544/step, 0.00477524 hours remaining, 3706.902344 MB of memory in use. ENERGY: 98000 1877.1933 10325.6318 6965.9706 80.5753 -67453.7937 -919.6977 0.0000 0.0000 22014.5972 -27109.5232 311.1518 -49124.1203 -26889.7446 311.2552 -650.3867 -636.0710 310790.1896 -22.0173 -21.5912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -194.585 391.762 -209.015 391.762 -396.499 -114.147 -209.015 -114.147 -211.427 GPRESSURE: 98500 -94.5694 114.481 -146.711 418.454 -446.862 -122.158 2.96763 -293.983 -91.8198 PRESSAVG: 98500 -64.7042 -35.6667 20.0856 -35.6667 -28.1875 31.4075 20.0856 31.4075 3.85893 GPRESSAVG: 98500 -65.2389 -35.2071 20.9181 -36.0253 -26.6057 31.0268 20.6303 31.1317 3.15541 TIMING: 98500 CPU: 847.37, 0.00855142/step Wall: 847.37, 0.00855142/step, 0.00356309 hours remaining, 3706.902344 MB of memory in use. ENERGY: 98500 1877.7542 10399.7994 6927.6790 76.0490 -67395.4153 -928.5037 0.0000 0.0000 22111.6514 -26930.9860 312.5236 -49042.6374 -26710.6347 311.4822 -267.5039 -211.0837 311173.0042 -29.6776 -29.5631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 -445.154 -206.693 -289.974 -206.693 131.495 190.813 -289.974 190.813 -175.448 GPRESSURE: 99000 -436.324 -266.145 -332.448 -208.871 174.714 321.469 -119.216 264.434 -107.857 PRESSAVG: 99000 -22.8613 9.31724 12.1583 9.31724 7.17727 29.2344 12.1583 29.2344 -1.46873 GPRESSAVG: 99000 -23.8734 11.5227 10.4216 8.40308 6.96091 30.1833 11.9489 30.7505 -3.78816 TIMING: 99000 CPU: 851.644, 0.00854986/step Wall: 851.644, 0.00854986/step, 0.00237496 hours remaining, 3706.902344 MB of memory in use. ENERGY: 99000 1888.9838 10314.7186 6921.5873 82.9449 -67698.6258 -694.3581 0.0000 0.0000 21913.3301 -27271.4191 309.7205 -49184.7492 -27090.3204 311.2262 -163.0360 -123.1557 311087.1679 -5.7176 -6.9002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 875.938 LDB: ============== END OF LOAD BALANCING =============== 875.938 LDB: =============== DONE WITH MIGRATION ================ 875.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 876.281 LDB: Largest compute 128 load 0.067911 is 22.6% of average load 0.300827 LDB: Average compute 0.010264 is 3.4% of average load 0.300827 LDB: TIME 876.284 LOAD: AVG 0.300827 MAX 0.329848 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3706.9 MB LDB: TIME 876.286 LOAD: AVG 0.300827 MAX 0.329848 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: TIME 876.289 LOAD: AVG 0.300827 MAX 0.317395 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3706.9 MB LDB: ============== END OF LOAD BALANCING =============== 876.292 LDB: =============== DONE WITH MIGRATION ================ 876.293 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 317.946 210.358 5.06718 210.358 -673.891 394.854 5.06718 394.854 39.1709 GPRESSURE: 99500 285.178 227.951 8.71738 217.312 -616.148 379.415 60.1331 412.342 57.657 PRESSAVG: 99500 0.371192 12.6879 36.3984 12.6879 84.88 61.4044 36.3984 61.4044 9.26382 GPRESSAVG: 99500 0.656871 13.8814 35.8303 13.3401 87.5416 60.8949 35.9606 59.9752 10.0008 TIMING: 99500 CPU: 855.906, 0.00852301/step Wall: 855.906, 0.00852301/step, 0.00118375 hours remaining, 3706.902344 MB of memory in use. ENERGY: 99500 1849.4976 10260.2685 6954.4889 83.4936 -67627.1142 -713.6473 0.0000 0.0000 21899.6505 -27293.3624 309.5272 -49193.0128 -27065.1333 309.2761 -105.5914 -91.1044 311141.7919 31.5050 32.7331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -522.251 74.281 85.7441 74.281 -439.204 131.475 85.7441 131.475 -399.971 GPRESSURE: 100000 -412.581 98.9027 146.382 38.4467 -475.158 188.269 -145.094 348.093 -371.517 PRESSAVG: 100000 -66.7705 -80.2927 1.45227 -80.2927 28.0866 -8.0319 1.45227 -8.0319 4.95792 GPRESSAVG: 100000 -67.6038 -82.2458 2.8114 -79.5728 26.9653 -7.44949 0.872392 -7.73308 3.44999 TIMING: 100000 CPU: 860.191, 0.00857044/step Wall: 860.191, 0.00857044/step, 0 hours remaining, 3706.902344 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 1910.0836 10219.1033 6926.2826 77.9182 -67633.2318 -686.8309 0.0000 0.0000 21868.0732 -27318.6018 309.0809 -49186.6750 -27144.4425 310.3043 -453.8090 -419.7520 310679.5658 -11.2420 -12.3962 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: 882.063721 CPUTime: 882.063721 Memory: 3706.902344 MB End of program Application 7844386 resources: utime ~112497s, stime ~469s, Rss ~45692, inblocks ~110758, outblocks ~946870