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 nid00150 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0764511 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil3.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_proD_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil2.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 100000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 63.028 0 0 Info: PERIODIC CELL BASIS 2 0 66.011 0 Info: PERIODIC CELL BASIS 3 0 0 74.8745 Info: PERIODIC CELL CENTER 30.681 32.1905 38.7775 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 1600 steps Info: FIRST LDB TIMESTEP 40 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME equil3.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil3.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil3 Info: RESTART FILENAME equil3 Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: VDW FORCE SWITCHING ACTIVE Info: SWITCHING ON 11 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 1.008 Info: HYDROGEN GROUP CUTOFF 2.8 Info: PATCH DIMENSION 17.808 Info: ENERGY OUTPUT STEPS 500 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 500 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS APPLIED TO HYDROGENS Info: VELOCITY REASSIGNMENT FREQ 500 Info: VELOCITY REASSIGNMENT TEMP 310 Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 75 FS Info: DECAY TIME IS 25 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS -0.000751227 -0.000256699 -0.000132464 Info: CELL FLUCTUATION IS ANISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1400588750 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil2.coor Info: STRUCTURE FILE system.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS lib/par_all27_prot_lipid_c36.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 190 BONDS Info: 487 ANGLES Info: 635 DIHEDRAL Info: 47 IMPROPER Info: 6 CROSSTERM Info: 122 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: Ignored 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.03533 Info: TIME FOR READING PDB FILE: 0.107447 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71208 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 1.00645 g/cm^3 Info: ATOM DENSITY = 0.103686 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.30922 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.00106096 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.198233 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000468016 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000227928 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 -0.00377236 -0.00941424 0.0363762 Info: LARGEST PATCH (49) HAS 424 ATOMS Info: Startup phase 4 took 0.023845 s, 3327.14 MB of memory in use Info: PME using 32 and 36 processors for FFT and reciprocal sum. Info: PME USING 32 GRID NODES AND 36 TRANS NODES Info: PME GRID LOCATIONS: 3 7 11 15 19 23 27 31 35 39 ... Info: PME TRANS LOCATIONS: 1 5 9 13 17 21 25 29 30 33 ... Info: Startup phase 5 took 0.00707412 s, 3327.14 MB of memory in use Info: Startup phase 6 took 0.00586796 s, 3327.14 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0112219 s, 3327.14 MB of memory in use Info: CREATING 2856 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 1.97215e-31 AT 12.0805 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 1.18329e-16 AT 12.0805 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.93038e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 1.15173e-16 AT 11.9974 Info: Startup phase 8 took 0.00873208 s, 3327.14 MB of memory in use Info: Startup phase 9 took 0.000240088 s, 3327.14 MB of memory in use Info: Startup phase 10 took 7.48634e-05 s, 3327.14 MB of memory in use Info: Finished startup at 1.56627 s, 3327.14 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 -393.476 153.281 -188.17 153.281 -19.1338 157.709 -188.17 157.709 695.715 GPRESSURE: 0 -276.459 224.258 -95.6144 253.521 88.5864 84.0677 55.6874 -0.099967 537.395 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1793.8481 10299.3303 6914.1072 89.2715 -67655.6721 -770.0203 0.0000 0.0000 21870.3147 -27458.8206 309.1125 -49329.1353 -27286.0013 309.1125 94.3684 116.5077 311518.4502 94.3684 116.5077 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.68779 LDB: ============== END OF LOAD BALANCING =============== 1.68813 LDB: =============== DONE WITH MIGRATION ================ 1.68907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.09661 LDB: Largest compute 432 load 0.094086 is 39.8% of average load 0.236257 LDB: Average compute 0.009709 is 4.1% of average load 0.236257 LDB: Partitioning computes with target load 0.023626 LDB: Partitioning compute 136 with load 0.052603 by 3 LDB: Partitioning compute 1312 with load 0.077303 by 4 LDB: Partitioning compute 1316 with load 0.023962 by 2 LDB: Partitioning compute 1326 with load 0.030536 by 2 LDB: Partitioning compute 157 with load 0.050924 by 3 LDB: Partitioning compute 1774 with load 0.068922 by 3 LDB: Partitioning compute 91 with load 0.058276 by 3 LDB: Partitioning compute 322 with load 0.088650 by 4 LDB: Partitioning compute 326 with load 0.025005 by 2 LDB: Partitioning compute 336 with load 0.034594 by 2 LDB: Partitioning compute 101 with load 0.051676 by 3 LDB: Partitioning compute 542 with load 0.089516 by 4 LDB: Partitioning compute 546 with load 0.023641 by 2 LDB: Partitioning compute 556 with load 0.032821 by 2 LDB: Partitioning compute 148 with load 0.052974 by 3 LDB: Partitioning compute 1576 with load 0.068381 by 3 LDB: Partitioning compute 1590 with load 0.023637 by 2 LDB: Partitioning compute 122 with load 0.053451 by 3 LDB: Partitioning compute 1004 with load 0.080765 by 4 LDB: Partitioning compute 1008 with load 0.023889 by 2 LDB: Partitioning compute 1018 with load 0.032089 by 2 LDB: Partitioning compute 112 with load 0.048090 by 3 LDB: Partitioning compute 784 with load 0.066731 by 3 LDB: Partitioning compute 798 with load 0.025153 by 2 LDB: Partitioning compute 107 with load 0.044161 by 2 LDB: Partitioning compute 674 with load 0.075242 by 4 LDB: Partitioning compute 88 with load 0.051246 by 3 LDB: Partitioning compute 256 with load 0.085074 by 4 LDB: Partitioning compute 260 with load 0.025065 by 2 LDB: Partitioning compute 270 with load 0.033394 by 2 LDB: Partitioning compute 128 with load 0.041396 by 2 LDB: Partitioning compute 1136 with load 0.063423 by 3 LDB: Partitioning compute 1150 with load 0.024497 by 2 LDB: Partitioning compute 87 with load 0.045072 by 2 LDB: Partitioning compute 234 with load 0.071034 by 4 LDB: Partitioning compute 248 with load 0.027544 by 2 LDB: Partitioning compute 134 with load 0.045694 by 2 LDB: Partitioning compute 1268 with load 0.071349 by 4 LDB: Partitioning compute 1282 with load 0.027719 by 2 LDB: Partitioning compute 105 with load 0.061860 by 3 LDB: Partitioning compute 630 with load 0.093354 by 4 LDB: Partitioning compute 644 with load 0.025730 by 2 LDB: Partitioning compute 95 with load 0.056267 by 3 LDB: Partitioning compute 410 with load 0.086142 by 4 LDB: Partitioning compute 414 with load 0.025574 by 2 LDB: Partitioning compute 424 with load 0.033558 by 2 LDB: Partitioning compute 162 with load 0.047375 by 3 LDB: Partitioning compute 1884 with load 0.067368 by 3 LDB: Partitioning compute 116 with load 0.052980 by 3 LDB: Partitioning compute 872 with load 0.079950 by 4 LDB: Partitioning compute 886 with load 0.032575 by 2 LDB: Partitioning compute 120 with load 0.050958 by 3 LDB: Partitioning compute 960 with load 0.086372 by 4 LDB: Partitioning compute 964 with load 0.024149 by 2 LDB: Partitioning compute 974 with load 0.028034 by 2 LDB: Partitioning compute 137 with load 0.054510 by 3 LDB: Partitioning compute 1334 with load 0.077556 by 4 LDB: Partitioning compute 1338 with load 0.024337 by 2 LDB: Partitioning compute 1348 with load 0.026194 by 2 LDB: Partitioning compute 93 with load 0.051498 by 3 LDB: Partitioning compute 366 with load 0.080950 by 4 LDB: Partitioning compute 370 with load 0.025392 by 2 LDB: Partitioning compute 380 with load 0.035227 by 2 LDB: Partitioning compute 141 with load 0.053348 by 3 LDB: Partitioning compute 1422 with load 0.084759 by 4 LDB: Partitioning compute 1426 with load 0.023696 by 2 LDB: Partitioning compute 1436 with load 0.031662 by 2 LDB: Partitioning compute 158 with load 0.049788 by 3 LDB: Partitioning compute 1796 with load 0.078594 by 4 LDB: Partitioning compute 1810 with load 0.027049 by 2 LDB: Partitioning compute 98 with load 0.051020 by 3 LDB: Partitioning compute 476 with load 0.070508 by 3 LDB: Partitioning compute 490 with load 0.029281 by 2 LDB: Partitioning compute 102 with load 0.061093 by 3 LDB: Partitioning compute 564 with load 0.086546 by 4 LDB: Partitioning compute 568 with load 0.024330 by 2 LDB: Partitioning compute 578 with load 0.031765 by 2 LDB: Partitioning compute 139 with load 0.050982 by 3 LDB: Partitioning compute 1378 with load 0.077173 by 4 LDB: Partitioning compute 1392 with load 0.029021 by 2 LDB: Partitioning compute 123 with load 0.047953 by 3 LDB: Partitioning compute 1026 with load 0.074056 by 4 LDB: Partitioning compute 1030 with load 0.024084 by 2 LDB: Partitioning compute 99 with load 0.050141 by 3 LDB: Partitioning compute 498 with load 0.067588 by 3 LDB: Partitioning compute 512 with load 0.030765 by 2 LDB: Partitioning compute 114 with load 0.046226 by 2 LDB: Partitioning compute 828 with load 0.070662 by 3 LDB: Partitioning compute 832 with load 0.024288 by 2 LDB: Partitioning compute 144 with load 0.049541 by 3 LDB: Partitioning compute 1488 with load 0.080506 by 4 LDB: Partitioning compute 1492 with load 0.024986 by 2 LDB: Partitioning compute 1502 with load 0.032009 by 2 LDB: Partitioning compute 154 with load 0.051955 by 3 LDB: Partitioning compute 1708 with load 0.079332 by 4 LDB: Partitioning compute 1722 with load 0.026990 by 2 LDB: Partitioning compute 165 with load 0.049439 by 3 LDB: Partitioning compute 1950 with load 0.076442 by 4 LDB: Partitioning compute 1964 with load 0.027738 by 2 LDB: Partitioning compute 126 with load 0.042105 by 2 LDB: Partitioning compute 1092 with load 0.064462 by 3 LDB: Partitioning compute 1106 with load 0.027874 by 2 LDB: Partitioning compute 89 with load 0.052823 by 3 LDB: Partitioning compute 278 with load 0.074374 by 4 LDB: Partitioning compute 292 with load 0.028249 by 2 LDB: Partitioning compute 92 with load 0.057288 by 3 LDB: Partitioning compute 344 with load 0.086791 by 4 LDB: Partitioning compute 348 with load 0.024208 by 2 LDB: Partitioning compute 358 with load 0.029267 by 2 LDB: Partitioning compute 133 with load 0.065219 by 3 LDB: Partitioning compute 1246 with load 0.083300 by 4 LDB: Partitioning compute 1250 with load 0.028601 by 2 LDB: Partitioning compute 1260 with load 0.034987 by 2 LDB: Partitioning compute 110 with load 0.044806 by 2 LDB: Partitioning compute 740 with load 0.069248 by 3 LDB: Partitioning compute 754 with load 0.023796 by 2 LDB: Partitioning compute 156 with load 0.049786 by 3 LDB: Partitioning compute 1752 with load 0.071197 by 4 LDB: Partitioning compute 115 with load 0.052830 by 3 LDB: Partitioning compute 850 with load 0.070428 by 3 LDB: Partitioning compute 864 with load 0.027017 by 2 LDB: Partitioning compute 131 with load 0.051390 by 3 LDB: Partitioning compute 1202 with load 0.074190 by 4 LDB: Partitioning compute 1216 with load 0.027057 by 2 LDB: Partitioning compute 103 with load 0.053802 by 3 LDB: Partitioning compute 586 with load 0.076094 by 4 LDB: Partitioning compute 600 with load 0.031366 by 2 LDB: Partitioning compute 149 with load 0.047280 by 3 LDB: Partitioning compute 1598 with load 0.073031 by 4 LDB: Partitioning compute 1602 with load 0.024590 by 2 LDB: Partitioning compute 1612 with load 0.024925 by 2 LDB: Partitioning compute 143 with load 0.057478 by 3 LDB: Partitioning compute 1466 with load 0.072940 by 4 LDB: Partitioning compute 1480 with load 0.028431 by 2 LDB: Partitioning compute 86 with load 0.054328 by 3 LDB: Partitioning compute 212 with load 0.082297 by 4 LDB: Partitioning compute 226 with load 0.028310 by 2 LDB: Partitioning compute 164 with load 0.049390 by 3 LDB: Partitioning compute 1928 with load 0.074047 by 4 LDB: Partitioning compute 1942 with load 0.028270 by 2 LDB: Partitioning compute 142 with load 0.047385 by 3 LDB: Partitioning compute 1444 with load 0.078269 by 4 LDB: Partitioning compute 1458 with load 0.024941 by 2 LDB: Partitioning compute 109 with load 0.055288 by 3 LDB: Partitioning compute 718 with load 0.069699 by 3 LDB: Partitioning compute 732 with load 0.025001 by 2 LDB: Partitioning compute 155 with load 0.052903 by 3 LDB: Partitioning compute 1730 with load 0.071337 by 4 LDB: Partitioning compute 1744 with load 0.027298 by 2 LDB: Partitioning compute 130 with load 0.052120 by 3 LDB: Partitioning compute 1180 with load 0.073835 by 4 LDB: Partitioning compute 1194 with load 0.027517 by 2 LDB: Partitioning compute 121 with load 0.056328 by 3 LDB: Partitioning compute 982 with load 0.088315 by 4 LDB: Partitioning compute 996 with load 0.027570 by 2 LDB: Partitioning compute 151 with load 0.045922 by 2 LDB: Partitioning compute 1642 with load 0.066896 by 3 LDB: Partitioning compute 1656 with load 0.024171 by 2 LDB: Partitioning compute 135 with load 0.051741 by 3 LDB: Partitioning compute 1290 with load 0.079866 by 4 LDB: Partitioning compute 1304 with load 0.029259 by 2 LDB: Partitioning compute 113 with load 0.045068 by 2 LDB: Partitioning compute 806 with load 0.074996 by 4 LDB: Partitioning compute 820 with load 0.025128 by 2 LDB: Partitioning compute 150 with load 0.046319 by 2 LDB: Partitioning compute 1620 with load 0.064262 by 3 LDB: Partitioning compute 1634 with load 0.024519 by 2 LDB: Partitioning compute 129 with load 0.048333 by 3 LDB: Partitioning compute 1158 with load 0.083475 by 4 LDB: Partitioning compute 1162 with load 0.025585 by 2 LDB: Partitioning compute 1172 with load 0.028774 by 2 LDB: Partitioning compute 94 with load 0.048299 by 3 LDB: Partitioning compute 388 with load 0.072674 by 4 LDB: Partitioning compute 402 with load 0.028140 by 2 LDB: Partitioning compute 108 with load 0.048448 by 3 LDB: Partitioning compute 696 with load 0.078584 by 4 LDB: Partitioning compute 700 with load 0.023670 by 2 LDB: Partitioning compute 140 with load 0.050797 by 3 LDB: Partitioning compute 1400 with load 0.068958 by 3 LDB: Partitioning compute 1414 with load 0.029408 by 2 LDB: Partitioning compute 100 with load 0.048059 by 3 LDB: Partitioning compute 520 with load 0.076597 by 4 LDB: Partitioning compute 534 with load 0.030744 by 2 LDB: Partitioning compute 163 with load 0.047320 by 3 LDB: Partitioning compute 1906 with load 0.065522 by 3 LDB: Partitioning compute 1920 with load 0.026438 by 2 LDB: Partitioning compute 96 with load 0.053823 by 3 LDB: Partitioning compute 432 with load 0.094086 by 4 LDB: Partitioning compute 436 with load 0.026084 by 2 LDB: Partitioning compute 446 with load 0.029084 by 2 LDB: Partitioning compute 145 with load 0.055498 by 3 LDB: Partitioning compute 1510 with load 0.089449 by 4 LDB: Partitioning compute 1524 with load 0.032230 by 2 LDB: Partitioning compute 84 with load 0.059779 by 3 LDB: Partitioning compute 168 with load 0.092077 by 4 LDB: Partitioning compute 172 with load 0.027960 by 2 LDB: Partitioning compute 182 with load 0.039053 by 2 LDB: Partitioning compute 117 with load 0.044672 by 2 LDB: Partitioning compute 894 with load 0.067515 by 3 LDB: Partitioning compute 152 with load 0.050979 by 3 LDB: Partitioning compute 1664 with load 0.082316 by 4 LDB: Partitioning compute 1668 with load 0.024862 by 2 LDB: Partitioning compute 1678 with load 0.027684 by 2 LDB: Partitioning compute 119 with load 0.053436 by 3 LDB: Partitioning compute 938 with load 0.069788 by 3 LDB: Partitioning compute 942 with load 0.024863 by 2 LDB: Partitioning compute 952 with load 0.026939 by 2 LDB: Partitioning compute 159 with load 0.053872 by 3 LDB: Partitioning compute 1818 with load 0.074369 by 4 LDB: Partitioning compute 1822 with load 0.024609 by 2 LDB: Partitioning compute 1832 with load 0.028584 by 2 LDB: Partitioning compute 147 with load 0.055604 by 3 LDB: Partitioning compute 1554 with load 0.084406 by 4 LDB: Partitioning compute 1558 with load 0.024840 by 2 LDB: Partitioning compute 1568 with load 0.029400 by 2 LDB: Partitioning compute 85 with load 0.055442 by 3 LDB: Partitioning compute 190 with load 0.084986 by 4 LDB: Partitioning compute 194 with load 0.024208 by 2 LDB: Partitioning compute 204 with load 0.034593 by 2 LDB: Partitioning compute 167 with load 0.054776 by 3 LDB: Partitioning compute 1994 with load 0.071347 by 4 LDB: Partitioning compute 1998 with load 0.024916 by 2 LDB: Partitioning compute 2008 with load 0.024782 by 2 LDB: Partitioning compute 127 with load 0.048388 by 3 LDB: Partitioning compute 1114 with load 0.059779 by 3 LDB: Partitioning compute 1128 with load 0.029156 by 2 LDB: Partitioning compute 106 with load 0.056661 by 3 LDB: Partitioning compute 652 with load 0.070596 by 3 LDB: Partitioning compute 666 with load 0.025108 by 2 LDB: Partitioning compute 161 with load 0.052641 by 3 LDB: Partitioning compute 1862 with load 0.075995 by 4 LDB: Partitioning compute 1866 with load 0.024413 by 2 LDB: Partitioning compute 1876 with load 0.025870 by 2 LDB: Partitioning compute 124 with load 0.057354 by 3 LDB: Partitioning compute 1048 with load 0.076549 by 4 LDB: Partitioning compute 1062 with load 0.030740 by 2 LDB: Partitioning compute 104 with load 0.049867 by 3 LDB: Partitioning compute 608 with load 0.083945 by 4 LDB: Partitioning compute 622 with load 0.028399 by 2 LDB: Partitioning compute 118 with load 0.048938 by 3 LDB: Partitioning compute 916 with load 0.064567 by 3 LDB: Partitioning compute 930 with load 0.025296 by 2 LDB: Partitioning compute 90 with load 0.050676 by 3 LDB: Partitioning compute 300 with load 0.076544 by 4 LDB: Partitioning compute 314 with load 0.031644 by 2 LDB: Partitioning compute 138 with load 0.057647 by 3 LDB: Partitioning compute 1356 with load 0.086912 by 4 LDB: Partitioning compute 1360 with load 0.028079 by 2 LDB: Partitioning compute 1370 with load 0.031921 by 2 LDB: Partitioning compute 160 with load 0.051552 by 3 LDB: Partitioning compute 1840 with load 0.080710 by 4 LDB: Partitioning compute 1854 with load 0.027537 by 2 LDB: Partitioning compute 166 with load 0.049360 by 3 LDB: Partitioning compute 1972 with load 0.074838 by 4 LDB: Partitioning compute 111 with load 0.052582 by 3 LDB: Partitioning compute 762 with load 0.076002 by 4 LDB: Partitioning compute 776 with load 0.024978 by 2 LDB: Partitioning compute 97 with load 0.060613 by 3 LDB: Partitioning compute 454 with load 0.083066 by 4 LDB: Partitioning compute 468 with load 0.030148 by 2 LDB: Partitioning compute 146 with load 0.054982 by 3 LDB: Partitioning compute 1532 with load 0.075328 by 4 LDB: Partitioning compute 1546 with load 0.031487 by 2 LDB: Partitioning compute 132 with load 0.055719 by 3 LDB: Partitioning compute 1224 with load 0.079432 by 4 LDB: Partitioning compute 1228 with load 0.025049 by 2 LDB: Partitioning compute 1238 with load 0.030811 by 2 LDB: Partitioning compute 125 with load 0.044219 by 2 LDB: Partitioning compute 1070 with load 0.072219 by 4 LDB: Partitioning compute 153 with load 0.055958 by 3 LDB: Partitioning compute 1686 with load 0.082031 by 4 LDB: Partitioning compute 1700 with load 0.027099 by 2 LDB: Increased migratable compute count from 2352 to 2843 LDB: Largest unpartitionable compute is 0.015169 LDB: ============== END OF LOAD BALANCING =============== 2.10132 LDB: =============== DONE WITH MIGRATION ================ 2.10755 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0127542 s/step 0.073809 days/ns 3327.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.20938 LDB: ============== END OF LOAD BALANCING =============== 2.20953 LDB: =============== DONE WITH MIGRATION ================ 2.21051 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.61633 LDB: Largest compute 3109 load 0.026200 is 11.1% of average load 0.235411 LDB: Average compute 0.007984 is 3.4% of average load 0.235411 LDB: TIME 2.61934 LOAD: AVG 0.235411 MAX 0.401854 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3327.14 MB LDB: TIME 2.62858 LOAD: AVG 0.235411 MAX 0.280963 PROXIES: TOTAL 1020 MAXPE 17 MAXPATCH 15 TorusLB MEM: 3327.14 MB LDB: ============== END OF LOAD BALANCING =============== 2.63656 LDB: =============== DONE WITH MIGRATION ================ 2.64117 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0125575 s/step 0.0726707 days/ns 3351.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.01801 LDB: Largest compute 3109 load 0.039246 is 13.1% of average load 0.298979 LDB: Average compute 0.010357 is 3.5% of average load 0.298979 LDB: TIME 3.02016 LOAD: AVG 0.298979 MAX 0.366087 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3375.14 MB LDB: TIME 3.02221 LOAD: AVG 0.298979 MAX 0.366087 PROXIES: TOTAL 1020 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3375.14 MB LDB: TIME 3.06307 LOAD: AVG 0.298979 MAX 0.31542 PROXIES: TOTAL 1145 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3375.14 MB LDB: ============== END OF LOAD BALANCING =============== 3.06691 LDB: =============== DONE WITH MIGRATION ================ 3.07019 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00949092 s/step 0.0549243 days/ns 3381.14 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.43887 LDB: Largest compute 656 load 0.036985 is 12.2% of average load 0.302685 LDB: Average compute 0.010401 is 3.4% of average load 0.302685 LDB: TIME 3.44111 LOAD: AVG 0.302685 MAX 0.350739 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3393.14 MB LDB: TIME 3.44331 LOAD: AVG 0.302685 MAX 0.350739 PROXIES: TOTAL 1145 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3393.14 MB LDB: TIME 3.45396 LOAD: AVG 0.302685 MAX 0.31926 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3393.14 MB LDB: ============== END OF LOAD BALANCING =============== 3.45599 LDB: =============== DONE WITH MIGRATION ================ 3.45886 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0090908 s/step 0.0526088 days/ns 3393.14 MB memory Info: Benchmark time: 128 CPUs 0.0085844 s/step 0.0496782 days/ns 3393.14 MB memory Info: Benchmark time: 128 CPUs 0.00849627 s/step 0.0491682 days/ns 3393.14 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.005 seconds, 3544.051 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, 3544.051 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -309.303 224.991 395.231 224.991 -264.403 -270.214 395.231 -270.214 -496.815 GPRESSURE: 500 -317.044 213.827 303.198 189.337 -313.703 -101.241 243.048 -431.035 -366.919 PRESSAVG: 500 -8.6738 19.1742 -39.9286 19.1742 -1.81854 -21.3975 -39.9286 -21.3975 -5.28696 GPRESSAVG: 500 -7.26693 20.6233 -39.3736 18.9784 -1.74844 -22.7627 -40.4378 -22.5388 -4.50273 TIMING: 500 CPU: 4.82735, 0.00955857/step Wall: 4.82735, 0.00955857/step, 0.264188 hours remaining, 3544.050781 MB of memory in use. ENERGY: 500 1939.6331 10344.6844 6846.8251 69.5731 -67442.1099 -891.9540 0.0000 0.0000 21991.0099 -27142.3383 310.8184 -49133.3481 -26991.2023 310.1248 -356.8401 -332.5553 310657.4556 -5.2598 -4.5060 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, 3610.328 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, 3610.328 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 125.728 -180.281 356.63 -180.281 -122.075 -316.796 356.63 -316.796 -1315.66 GPRESSURE: 1000 36.5037 -253.215 260.945 -404.387 -170.846 -182.484 309.924 -199.531 -1089.69 PRESSAVG: 1000 20.4506 43.3341 -13.4641 43.3341 -1.4711 16.9457 -13.4641 16.9457 -0.338502 GPRESSAVG: 1000 19.4349 41.0082 -14.293 44.497 -2.5542 17.3841 -13.8731 17.3364 0.699382 TIMING: 1000 CPU: 9.09, 0.00852531/step Wall: 9.09, 0.00852531/step, 0.234446 hours remaining, 3610.328125 MB of memory in use. ENERGY: 1000 1904.7844 10359.0686 6869.9744 84.8351 -67231.2012 -949.9809 0.0000 0.0000 22003.2300 -26959.2897 310.9912 -48962.5197 -26726.5628 310.8570 -437.3350 -408.0114 311595.2069 6.2137 5.8600 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 0.014 seconds, 3640.328 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, 3640.328 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 25.7944 127.827 106.593 127.827 253.551 -187.154 106.593 -187.154 56.6997 GPRESSURE: 1500 -51.6406 264.222 207.083 133.894 152.44 -151.553 125.932 191.385 272.913 PRESSAVG: 1500 -9.41013 9.25212 -6.45201 9.25212 4.62825 42.411 -6.45201 42.411 -5.85744 GPRESSAVG: 1500 -10.2221 9.10831 -8.01694 10.3862 5.11407 42.3345 -5.72202 41.1474 -6.0115 TIMING: 1500 CPU: 13.3766, 0.00857329/step Wall: 13.3766, 0.00857329/step, 0.234575 hours remaining, 3640.328125 MB of memory in use. ENERGY: 1500 1874.8235 10375.2158 6865.5994 85.3450 -67718.2322 -583.5773 0.0000 0.0000 21929.2652 -27171.5608 309.9457 -49100.8260 -26999.3669 311.1380 112.0149 124.5706 311312.7158 -3.5464 -3.7065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.8142 LDB: ============== END OF LOAD BALANCING =============== 16.8143 LDB: =============== DONE WITH MIGRATION ================ 16.8153 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.1589 LDB: Largest compute 3076 load 0.035770 is 12.0% of average load 0.297313 LDB: Average compute 0.010177 is 3.4% of average load 0.297313 LDB: TIME 17.1611 LOAD: AVG 0.297313 MAX 0.327834 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3640.33 MB LDB: TIME 17.1633 LOAD: AVG 0.297313 MAX 0.327834 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3640.33 MB LDB: TIME 17.1686 LOAD: AVG 0.297313 MAX 0.313524 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3640.33 MB LDB: ============== END OF LOAD BALANCING =============== 17.171 LDB: =============== DONE WITH MIGRATION ================ 17.173 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, 3658.328 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.002 seconds, 3658.328 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 805.273 143.704 -271.523 143.704 398.971 -133.086 -271.523 -133.086 947.281 GPRESSURE: 2000 748.202 77.1486 -308.576 187.08 431.517 -142.341 -269.289 -92.2108 1006.67 PRESSAVG: 2000 2.9342 24.2455 67.1135 24.2455 -6.71757 -37.0426 67.1135 -37.0426 -8.71475 GPRESSAVG: 2000 3.26221 24.8443 67.4054 24.2708 -6.7695 -38.413 68.2021 -39.1234 -7.13864 TIMING: 2000 CPU: 17.6799, 0.00860656/step Wall: 17.6799, 0.00860656/step, 0.23429 hours remaining, 3658.328125 MB of memory in use. ENERGY: 2000 1861.6000 10379.5234 6855.7574 66.9345 -67843.0939 -469.4460 0.0000 0.0000 22023.9652 -27124.7593 311.2842 -49148.7245 -26933.1470 310.0841 717.1752 728.7951 311125.8729 -4.1660 -3.5486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.004 seconds, 3670.328 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, 3670.328 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -632.848 171.681 -317.313 171.681 267.644 -188.816 -317.313 -188.816 -201.846 GPRESSURE: 2500 -619.117 166.371 -431.04 207.924 229.464 -115.717 -211.588 -391.993 -172.051 PRESSAVG: 2500 -11.347 31.7903 -27.2472 31.7903 -5.91901 -38.4581 -27.2472 -38.4581 2.7075 GPRESSAVG: 2500 -11.7801 30.3122 -28.2116 32.2619 -7.04913 -36.7253 -25.1284 -38.4218 2.07684 TIMING: 2500 CPU: 21.958, 0.00855605/step Wall: 21.958, 0.00855605/step, 0.231726 hours remaining, 3670.328125 MB of memory in use. ENERGY: 2500 1900.3032 10288.0769 6909.9069 74.2780 -67551.1394 -926.8478 0.0000 0.0000 21823.8376 -27481.5846 308.4556 -49305.4222 -27363.2333 310.5651 -189.0166 -187.2347 309598.2099 -4.8528 -5.5841 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, 3676.465 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 333.621 -271.794 -40.2799 -271.794 476.275 172.281 -40.2799 172.281 65.7554 GPRESSURE: 3000 261.248 -220.735 -25.1569 -271.464 446.904 187.262 -24.5119 209.682 319.47 PRESSAVG: 3000 -5.70739 2.56308 -1.70398 2.56308 8.16871 37.999 -1.70398 37.999 6.95879 GPRESSAVG: 3000 -6.81638 2.99267 0.385157 3.4784 10.1389 39.8537 -0.545865 37.0346 7.12084 TIMING: 3000 CPU: 26.2526, 0.00858932/step Wall: 26.2526, 0.00858933/step, 0.231435 hours remaining, 3676.464844 MB of memory in use. ENERGY: 3000 1888.5404 10290.8013 6892.2188 81.2539 -67864.2884 -597.8412 0.0000 0.0000 21983.6067 -27325.7085 310.7138 -49309.3152 -27108.2651 309.1782 291.8839 342.5407 309307.4816 3.1400 3.4811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.5174 LDB: ============== END OF LOAD BALANCING =============== 30.5176 LDB: =============== DONE WITH MIGRATION ================ 30.5187 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.8582 LDB: Largest compute 134 load 0.038173 is 12.8% of average load 0.298708 LDB: Average compute 0.010204 is 3.4% of average load 0.298708 LDB: TIME 30.8605 LOAD: AVG 0.298708 MAX 0.333203 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3676.46 MB LDB: TIME 30.863 LOAD: AVG 0.298708 MAX 0.333203 PROXIES: TOTAL 1132 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.46 MB LDB: TIME 30.8678 LOAD: AVG 0.298708 MAX 0.315036 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3676.46 MB LDB: ============== END OF LOAD BALANCING =============== 30.8702 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30.8734 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, 3676.465 MB of memory in use REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 86.205 -19.1862 156.504 -19.1862 448.536 -206.869 156.504 -206.869 -73.9705 GPRESSURE: 3500 78.6004 -102.971 59.0621 22.5648 548.5 -119.711 19.5224 -115.626 -116.131 PRESSAVG: 3500 17.9736 -21.9632 -14.9626 -21.9632 -0.74859 7.77701 -14.9626 7.77701 -11.6445 GPRESSAVG: 3500 17.5625 -24.3832 -14.8958 -17.6982 -1.0163 5.96815 -15.6445 9.12181 -9.18003 TIMING: 3500 CPU: 30.5309, 0.00855662/step Wall: 30.5309, 0.00855662/step, 0.229365 hours remaining, 3676.464844 MB of memory in use. ENERGY: 3500 1841.4780 10300.0465 6961.1770 88.3729 -67523.4855 -859.3498 0.0000 0.0000 21740.2542 -27451.5067 307.2743 -49191.7609 -27358.2494 309.9146 153.5903 170.3231 310185.1524 1.8602 2.4554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 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, 3688.465 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 552.923 -164.668 -284.976 -164.668 -418.137 -288.493 -284.976 -288.493 -209.505 GPRESSURE: 4000 539.762 128.946 -328.581 -94.6473 -375.497 -284.021 -305.046 -79.7513 -171.271 PRESSAVG: 4000 0.706691 -0.223148 -18.6863 -0.223148 -0.170619 0.034695 -18.6863 0.0346951 12.8882 GPRESSAVG: 4000 0.493994 0.161603 -18.6413 0.439077 -2.00975 1.77725 -19.8755 0.495021 10.9371 TIMING: 4000 CPU: 34.8065, 0.00855124/step Wall: 34.8065, 0.00855124/step, 0.228033 hours remaining, 3688.464844 MB of memory in use. ENERGY: 4000 1874.5612 10283.0841 6857.7871 77.3090 -68183.7872 -336.0662 0.0000 0.0000 21965.1580 -27461.9539 310.4530 -49427.1119 -27255.6706 308.9314 -24.9065 -2.3352 311080.3843 4.4747 3.1404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.004 seconds, 3700.465 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 4500 TO 310 KELVIN. PRESSURE: 4500 215.462 -113.22 -329.355 -113.22 433.664 -208.538 -329.355 -208.538 541.375 GPRESSURE: 4500 206.736 -87.3728 -277.143 -213.728 646.973 -128.468 -352.006 35.0989 400.988 PRESSAVG: 4500 17.5753 -4.02613 -72.001 -4.02613 6.83059 -23.5441 -72.001 -23.5441 7.03489 GPRESSAVG: 4500 16.8986 -2.75611 -72.9403 -3.99885 8.32674 -21.1908 -73.0867 -22.7834 7.57333 TIMING: 4500 CPU: 39.0586, 0.00850415/step Wall: 39.0586, 0.00850415/step, 0.225596 hours remaining, 3700.464844 MB of memory in use. ENERGY: 4500 1853.4515 10431.7884 6940.2441 83.7187 -67821.2725 -642.1220 0.0000 0.0000 22137.2581 -27016.9338 312.8855 -49154.1918 -26741.8081 309.5658 396.8336 418.2324 310741.7940 10.4803 10.9329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.1682 LDB: ============== END OF LOAD BALANCING =============== 44.1684 LDB: =============== DONE WITH MIGRATION ================ 44.1693 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.5109 LDB: Largest compute 134 load 0.038694 is 12.9% of average load 0.299121 LDB: Average compute 0.010205 is 3.4% of average load 0.299121 LDB: TIME 44.5131 LOAD: AVG 0.299121 MAX 0.333793 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3700.46 MB LDB: TIME 44.5155 LOAD: AVG 0.299121 MAX 0.333793 PROXIES: TOTAL 1133 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.46 MB LDB: TIME 44.52 LOAD: AVG 0.299121 MAX 0.315281 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3700.46 MB LDB: ============== END OF LOAD BALANCING =============== 44.5223 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44.5254 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 0.079 seconds, 3706.465 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 -25.7317 -18.4729 126.959 -18.4729 116.609 -45.1693 126.959 -45.1693 20.2771 GPRESSURE: 5000 -154.774 -122.465 185.237 -81.7712 264.152 -148.608 76.7587 15.73 52.2147 PRESSAVG: 5000 17.9079 -22.2063 -44.7746 -22.2063 5.39739 -46.2383 -44.7746 -46.2383 4.84984 GPRESSAVG: 5000 17.6306 -23.3847 -45.8685 -22.1513 7.54166 -46.4674 -46.7618 -44.5185 5.47582 TIMING: 5000 CPU: 43.4042, 0.00869125/step Wall: 43.4042, 0.00869125/step, 0.229352 hours remaining, 3706.464844 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 1843.5023 10470.8698 6937.9707 86.6194 -67844.7735 -718.0326 0.0000 0.0000 21994.3412 -27229.5028 310.8655 -49223.8440 -27079.4878 311.2198 37.0513 53.8642 311754.7661 9.3850 10.2160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 5500 TO 310 KELVIN. PRESSURE: 5500 -31.3614 -272.794 90.0255 -272.794 -69.6733 341.37 90.0255 341.37 332.814 GPRESSURE: 5500 -6.01441 -357.236 85.2285 -209.793 80.4225 408.005 63.2208 374.572 248.546 PRESSAVG: 5500 -6.68942 -29.8842 -4.51243 -29.8842 4.16117 12.5103 -4.51243 12.5103 4.56523 GPRESSAVG: 5500 -7.39856 -27.6947 -5.11474 -30.6681 4.38399 14.9849 -3.9203 11.4174 4.51498 TIMING: 5500 CPU: 48.6378, 0.010467/step Wall: 48.6378, 0.010467/step, 0.27476 hours remaining, 3706.464844 MB of memory in use. ENERGY: 5500 1858.2357 10287.8851 6966.9490 76.2793 -67813.0330 -666.8081 0.0000 0.0000 22072.4643 -27218.0277 311.9697 -49290.4920 -27008.9156 310.9080 77.2599 107.6514 310970.0526 0.6790 0.5001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6000 TO 310 KELVIN. PRESSURE: 6000 350.808 178.145 -390.042 178.145 -321.666 374.274 -390.042 374.274 216.527 GPRESSURE: 6000 373.461 74.8501 -651.334 54.0273 -240.565 259.17 -303.822 405.742 201.124 PRESSAVG: 6000 -7.77492 -2.94806 23.6543 -2.94806 0.837654 -25.3707 23.6543 -25.3707 -12.7306 GPRESSAVG: 6000 -6.16628 -2.8158 22.7317 0.284313 0.235061 -24.9207 23.8053 -24.2045 -13.3631 TIMING: 6000 CPU: 52.9427, 0.00860997/step Wall: 52.9427, 0.00860997/step, 0.224816 hours remaining, 3718.464844 MB of memory in use. ENERGY: 6000 1875.3046 10467.8405 6944.9903 80.2394 -68109.8111 -588.8367 0.0000 0.0000 22059.9002 -27270.3728 311.7921 -49330.2731 -26997.6232 311.0561 81.8894 111.3400 308450.7857 -6.5560 -6.4314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 6500 TO 310 KELVIN. PRESSURE: 6500 43.4003 -101.121 324.332 -101.121 254.159 -454.179 324.332 -454.179 352.267 GPRESSURE: 6500 224.184 -43.3063 125.454 -175.017 186.335 -377.433 167.774 -492.519 354.167 PRESSAVG: 6500 7.40306 22.3188 52.1653 22.3188 15.2697 -51.5099 52.1653 -51.5099 -9.31461 GPRESSAVG: 6500 10.8217 20.5926 49.6045 21.4572 13.494 -51.6646 52.3227 -51.2709 -7.50241 TIMING: 6500 CPU: 57.226, 0.00856644/step Wall: 57.226, 0.00856644/step, 0.22249 hours remaining, 3718.464844 MB of memory in use. ENERGY: 6500 1861.3360 10380.7977 6969.3215 76.9061 -67845.7772 -703.1334 0.0000 0.0000 22014.2131 -27246.3362 311.1464 -49260.5493 -26959.4840 310.2792 216.6089 254.8952 310796.6854 4.4527 5.6044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 58.9435 LDB: ============== END OF LOAD BALANCING =============== 58.9436 LDB: =============== DONE WITH MIGRATION ================ 58.9446 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59.2836 LDB: Largest compute 134 load 0.038899 is 13.1% of average load 0.298058 LDB: Average compute 0.010235 is 3.4% of average load 0.298058 LDB: TIME 59.2868 LOAD: AVG 0.298058 MAX 0.325979 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.46 MB LDB: TIME 59.2885 LOAD: AVG 0.298058 MAX 0.325979 PROXIES: TOTAL 1131 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.46 MB LDB: TIME 59.2931 LOAD: AVG 0.298058 MAX 0.314332 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.46 MB LDB: ============== END OF LOAD BALANCING =============== 59.2958 LDB: =============== DONE WITH MIGRATION ================ 59.2986 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 -563.712 -40.0153 -387.666 -40.0153 76.1437 -13.5243 -387.666 -13.5243 267.656 GPRESSURE: 7000 -442.615 -308.469 -476.927 -22.4005 17.4757 -164.813 -405.197 -134.293 311.554 PRESSAVG: 7000 10.8787 34.956 12.5709 34.956 1.51652 -51.6864 12.5709 -51.6864 3.2963 GPRESSAVG: 7000 9.30426 34.843 9.80079 34.4278 0.919026 -53.3033 12.1464 -50.7302 4.93779 TIMING: 7000 CPU: 61.5123, 0.00857257/step Wall: 61.5123, 0.00857257/step, 0.221458 hours remaining, 3718.464844 MB of memory in use. ENERGY: 7000 1930.0479 10436.1308 6924.0954 80.4335 -68030.9362 -502.2898 0.0000 0.0000 21949.8736 -27212.6447 310.2370 -49162.5183 -26990.2935 311.4640 -73.3039 -37.8619 309798.4511 5.2305 5.0537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 7500 TO 310 KELVIN. PRESSURE: 7500 520.039 -46.3266 -78.4285 -46.3266 -552.976 50.3095 -78.4285 50.3095 22.5059 GPRESSURE: 7500 422.005 -225.658 -60.7791 147.166 -549.072 59.6118 -191.568 200.49 232.013 PRESSAVG: 7500 -10.5354 57.4156 -13.3673 57.4156 -6.17209 -59.1611 -13.3673 -59.1611 -3.17708 GPRESSAVG: 7500 -12.1031 58.1675 -12.3512 58.2957 -6.79801 -58.5355 -15.8233 -59.2217 -2.70961 TIMING: 7500 CPU: 65.7998, 0.00857517/step Wall: 65.7998, 0.00857517/step, 0.220334 hours remaining, 3718.464844 MB of memory in use. ENERGY: 7500 1894.6538 10373.4697 6856.3408 84.0658 -68182.1858 -533.5137 0.0000 0.0000 21915.4937 -27591.6757 309.7511 -49507.1694 -27475.4518 310.6526 -3.4768 34.9822 310419.8534 -6.6282 -7.2036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8000 TO 310 KELVIN. PRESSURE: 8000 499.112 -474.013 -96.0171 -474.013 110.855 339.881 -96.0171 339.881 250.689 GPRESSURE: 8000 657.453 -290.206 -73.0346 -350.787 44.9363 350.185 20.2817 356.834 185.832 PRESSAVG: 8000 -5.32799 -21.7609 -14.4114 -21.7609 -6.61497 -39.0238 -14.4114 -39.0238 14.444 GPRESSAVG: 8000 -5.82525 -20.2953 -14.8343 -22.3398 -6.50122 -39.5501 -11.8401 -40.578 14.5297 TIMING: 8000 CPU: 70.0838, 0.00856783/step Wall: 70.0837, 0.00856783/step, 0.218956 hours remaining, 3718.464844 MB of memory in use. ENERGY: 8000 1902.7787 10375.6909 6896.5920 79.5565 -67987.5507 -453.2672 0.0000 0.0000 21991.6396 -27194.5602 310.8273 -49186.1998 -26942.4091 309.7988 286.8854 296.0739 309737.3126 0.8337 0.7344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 72.6589 LDB: ============== END OF LOAD BALANCING =============== 72.659 LDB: =============== DONE WITH MIGRATION ================ 72.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73.005 LDB: Largest compute 134 load 0.038408 is 12.9% of average load 0.297697 LDB: Average compute 0.010197 is 3.4% of average load 0.297697 LDB: TIME 73.0081 LOAD: AVG 0.297697 MAX 0.329297 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.46 MB LDB: TIME 73.0103 LOAD: AVG 0.297697 MAX 0.329297 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.46 MB LDB: TIME 73.0159 LOAD: AVG 0.297697 MAX 0.314053 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.46 MB LDB: ============== END OF LOAD BALANCING =============== 73.0183 LDB: =============== DONE WITH MIGRATION ================ 73.0201 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 8500 TO 310 KELVIN. PRESSURE: 8500 569.047 -30.7874 -46.4996 -30.7874 23.1132 -37.1809 -46.4996 -37.1809 261.003 GPRESSURE: 8500 473.446 62.7867 -31.9827 -46.3916 133.623 -60.0089 80.4694 -74.9727 241.818 PRESSAVG: 8500 0.746716 -16.4487 68.3225 -16.4487 4.69608 -56.6773 68.3225 -56.6773 9.40297 GPRESSAVG: 8500 2.42107 -16.15 67.9935 -17.8208 2.96862 -57.1735 67.0798 -57.8111 9.25889 TIMING: 8500 CPU: 74.3924, 0.00861722/step Wall: 74.3924, 0.00861722/step, 0.219021 hours remaining, 3718.464844 MB of memory in use. ENERGY: 8500 1900.6233 10283.1700 6912.4331 89.0462 -67798.1303 -596.0770 0.0000 0.0000 21943.8521 -27265.0826 310.1519 -49208.9347 -27113.1412 310.2920 284.3876 282.9625 309328.2441 4.9486 4.8829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 9000 TO 310 KELVIN. PRESSURE: 9000 -30.4978 -645.359 -146.295 -645.359 -49.5483 7.90284 -146.295 7.90284 -632.057 GPRESSURE: 9000 -4.23002 -540.225 33.277 -591.591 -152.644 -22.3979 -107.817 350.355 -578.262 PRESSAVG: 9000 6.54482 22.3026 -8.41591 22.3026 2.96914 -11.1883 -8.41591 -11.1883 -3.87663 GPRESSAVG: 9000 6.70943 23.1855 -9.6005 22.8615 3.30461 -11.8701 -6.98162 -11.0971 -4.49172 TIMING: 9000 CPU: 78.6686, 0.00855256/step Wall: 78.6686, 0.00855256/step, 0.21619 hours remaining, 3718.464844 MB of memory in use. ENERGY: 9000 1850.5738 10413.3338 6963.0715 79.5013 -68011.9413 -513.2362 0.0000 0.0000 21881.0887 -27337.6084 309.2648 -49218.6971 -27253.0066 310.6257 -237.3678 -245.0453 311487.0561 1.8791 1.8408 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 -951.552 142.258 -247.456 142.258 -420.84 -108.424 -247.456 -108.424 186.964 GPRESSURE: 9500 -901.086 39.9891 -36.8803 155.031 -323.168 -85.3253 -80.2633 -72.9389 155.153 PRESSAVG: 9500 4.5099 12.5976 -52.0043 12.5976 -4.17269 66.8791 -52.0043 66.8791 -9.4114 GPRESSAVG: 9500 4.03729 13.0481 -52.5871 14.0835 -2.74681 65.3889 -53.2452 65.0776 -8.72609 TIMING: 9500 CPU: 82.9638, 0.00859028/step Wall: 82.9638, 0.00859028/step, 0.21595 hours remaining, 3718.464844 MB of memory in use. ENERGY: 9500 1872.5474 10366.3725 6904.2956 84.8600 -67623.3634 -694.2414 0.0000 0.0000 21883.5968 -27205.9324 309.3003 -49089.5292 -27056.0479 310.3068 -395.1424 -356.3667 310616.2764 -3.0247 -2.4785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 86.3889 LDB: ============== END OF LOAD BALANCING =============== 86.3891 LDB: =============== DONE WITH MIGRATION ================ 86.3907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.73 LDB: Largest compute 2936 load 0.039781 is 13.3% of average load 0.298662 LDB: Average compute 0.010216 is 3.4% of average load 0.298662 LDB: TIME 86.7324 LOAD: AVG 0.298662 MAX 0.32864 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3718.46 MB LDB: TIME 86.7351 LOAD: AVG 0.298662 MAX 0.32864 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.46 MB LDB: TIME 86.7399 LOAD: AVG 0.298662 MAX 0.315059 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3718.46 MB LDB: ============== END OF LOAD BALANCING =============== 86.7422 LDB: =============== DONE WITH MIGRATION ================ 86.7444 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 142.178 170.918 109.834 170.918 -139.407 243.801 109.834 243.801 -165.407 GPRESSURE: 10000 79.161 111.436 -1.41686 219.257 107.71 202.264 171.819 43.5353 -266.125 PRESSAVG: 10000 1.64563 -30.4788 -57.8042 -30.4788 0.686934 -10.0595 -57.8042 -10.0595 -1.04584 GPRESSAVG: 10000 1.61826 -32.8833 -59.7986 -29.0252 2.03895 -7.59973 -56.9338 -11.4784 0.790539 TIMING: 10000 CPU: 87.2601, 0.00859256/step Wall: 87.2601, 0.00859256/step, 0.214814 hours remaining, 3718.464844 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 1863.6558 10389.8442 6872.7198 88.3609 -68011.7064 -541.9056 0.0000 0.0000 21902.9108 -27436.1205 309.5733 -49339.0313 -27316.8518 310.6937 -54.2121 -26.4181 310056.6269 0.4289 1.4826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 10500 TO 310 KELVIN. PRESSURE: 10500 -324.004 146.55 188.452 146.55 146.982 208.624 188.452 208.624 -155.163 GPRESSURE: 10500 -119.849 314.134 233.466 90.8865 124.061 101.548 298.827 262.344 -252.771 PRESSAVG: 10500 -1.22688 -28.2051 -34.9826 -28.2051 -1.65989 -6.52911 -34.9826 -6.52911 -16.3143 GPRESSAVG: 10500 -0.442846 -29.3835 -35.3391 -28.2128 -0.872333 -6.62428 -35.1711 -7.85821 -15.2781 TIMING: 10500 CPU: 91.5322, 0.00854434/step Wall: 91.5322, 0.00854434/step, 0.212422 hours remaining, 3718.464844 MB of memory in use. ENERGY: 10500 1830.8234 10228.9203 6883.8588 79.3539 -67640.5155 -662.8129 0.0000 0.0000 21843.6785 -27436.6935 308.7361 -49280.3721 -27235.8986 308.2313 -110.7285 -82.8528 311077.5718 -6.4004 -5.5311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 11000 TO 310 KELVIN. PRESSURE: 11000 476.634 -47.0491 -34.5725 -47.0491 -588.716 81.8664 -34.5725 81.8664 363.268 GPRESSURE: 11000 380.242 -28.1922 44.1132 -19.4535 -553.233 -18.638 -38.5792 -99.0387 474.795 PRESSAVG: 11000 -3.3567 -37.9195 -5.30161 -37.9195 13.1472 -41.8111 -5.30161 -41.8111 3.98814 GPRESSAVG: 11000 -2.14889 -40.5777 -5.15014 -38.7313 13.6018 -41.4213 -6.29813 -42.7152 3.10679 TIMING: 11000 CPU: 95.7978, 0.00853107/step Wall: 95.7978, 0.00853107/step, 0.210907 hours remaining, 3724.464844 MB of memory in use. ENERGY: 11000 1893.5252 10361.6210 6894.9338 83.2451 -67817.0316 -617.8890 0.0000 0.0000 21824.4143 -27377.1813 308.4638 -49201.5955 -27196.9426 309.7323 83.7283 100.6014 310807.2503 4.5929 4.8532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 100.078 LDB: ============== END OF LOAD BALANCING =============== 100.078 LDB: =============== DONE WITH MIGRATION ================ 100.079 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100.418 LDB: Largest compute 3239 load 0.037783 is 12.6% of average load 0.299115 LDB: Average compute 0.010250 is 3.4% of average load 0.299115 LDB: TIME 100.42 LOAD: AVG 0.299115 MAX 0.329871 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3724.46 MB LDB: TIME 100.422 LOAD: AVG 0.299115 MAX 0.329871 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3724.46 MB LDB: TIME 100.427 LOAD: AVG 0.299115 MAX 0.315509 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3724.46 MB LDB: ============== END OF LOAD BALANCING =============== 100.429 LDB: =============== DONE WITH MIGRATION ================ 100.432 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 229.594 -197.683 -161.86 -197.683 258.444 -355.895 -161.86 -355.895 516.648 GPRESSURE: 11500 246.205 -224.093 -113.828 -250.297 310.152 -202.155 -12.7184 -330.847 545.362 PRESSAVG: 11500 -5.06424 -44.5625 -35.3929 -44.5625 16.086 -33.8367 -35.3929 -33.8367 -0.758634 GPRESSAVG: 11500 -6.3829 -46.5303 -34.2137 -45.9623 17.4552 -33.4307 -36.7129 -34.4153 -1.89155 TIMING: 11500 CPU: 100.084, 0.00857191/step Wall: 100.084, 0.00857191/step, 0.210726 hours remaining, 3730.464844 MB of memory in use. ENERGY: 11500 1827.1772 10328.9594 6837.9761 90.6838 -68112.6563 -576.0098 0.0000 0.0000 21796.0127 -27807.8569 308.0624 -49603.8696 -27606.3864 308.1729 334.8954 367.2400 309844.6173 3.4210 3.0602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12000 TO 310 KELVIN. PRESSURE: 12000 327.787 -140.406 33.7506 -140.406 -55.3377 -37.4948 33.7506 -37.4948 -316.798 GPRESSURE: 12000 322.886 -104.744 -36.276 -5.88679 152.744 49.3491 -70.9482 -5.89893 -413.865 PRESSAVG: 12000 17.7791 3.26246 -5.779 3.26246 3.89854 10.744 -5.779 10.744 10.8254 GPRESSAVG: 12000 17.594 4.39737 -6.76103 3.29591 5.98161 10.818 -7.40466 10.9675 9.1966 TIMING: 12000 CPU: 104.358, 0.0085494/step Wall: 104.358, 0.0085494/step, 0.208985 hours remaining, 3730.464844 MB of memory in use. ENERGY: 12000 1910.1044 10394.3179 6841.2276 95.1569 -67650.2845 -765.0333 0.0000 0.0000 21920.0225 -27254.4885 309.8151 -49174.5109 -26998.4849 308.7172 -14.7832 20.5884 310863.4427 10.8343 10.9241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 12500 TO 310 KELVIN. PRESSURE: 12500 396.67 63.2758 205.834 63.2758 -431.21 170.787 205.834 170.787 -376.321 GPRESSURE: 12500 274.885 6.15936 230.66 134.449 -329.181 283.516 80.1027 197.334 -298.013 PRESSAVG: 12500 4.00301 49.4298 45.6391 49.4298 6.89208 9.97269 45.6391 9.97269 -2.604 GPRESSAVG: 12500 3.21144 52.9109 42.853 50.6215 6.56029 10.702 44.2396 8.90152 -2.31164 TIMING: 12500 CPU: 108.682, 0.00864812/step Wall: 108.682, 0.00864812/step, 0.210197 hours remaining, 3730.464844 MB of memory in use. ENERGY: 12500 1869.6007 10353.7452 6902.6180 79.3108 -67799.6208 -719.6530 0.0000 0.0000 21776.8831 -27537.1160 307.7920 -49313.9991 -27341.1884 309.8800 -136.9536 -117.4365 310193.8826 2.7637 2.4867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 113.825 LDB: ============== END OF LOAD BALANCING =============== 113.825 LDB: =============== DONE WITH MIGRATION ================ 113.827 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 114.169 LDB: Largest compute 3076 load 0.040686 is 13.5% of average load 0.300532 LDB: Average compute 0.010228 is 3.4% of average load 0.300532 LDB: TIME 114.172 LOAD: AVG 0.300532 MAX 0.326293 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3730.46 MB LDB: TIME 114.175 LOAD: AVG 0.300532 MAX 0.326293 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3730.46 MB LDB: TIME 114.179 LOAD: AVG 0.300532 MAX 0.317028 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3730.46 MB LDB: ============== END OF LOAD BALANCING =============== 114.181 LDB: =============== DONE WITH MIGRATION ================ 114.183 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 372.042 -201.777 537.616 -201.777 658.006 553.519 537.616 553.519 50.6021 GPRESSURE: 13000 236.857 -261.505 454.129 -80.8547 638.725 494.892 334.636 308.758 184.009 PRESSAVG: 13000 4.08065 9.58208 -34.4624 9.58208 -6.2669 4.44229 -34.4624 4.44229 -3.9068 GPRESSAVG: 13000 2.47266 7.75192 -33.8497 10.5152 -5.75669 7.0138 -36.0507 6.71018 -3.20934 TIMING: 13000 CPU: 112.988, 0.00861175/step Wall: 112.988, 0.00861175/step, 0.208117 hours remaining, 3730.464844 MB of memory in use. ENERGY: 13000 1851.0627 10228.8031 6888.5396 83.4869 -68003.6621 -563.3211 0.0000 0.0000 21837.7526 -27677.3383 308.6523 -49515.0909 -27654.6080 309.6373 360.2165 353.1973 309765.8092 -2.0310 -2.1645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 13500 TO 310 KELVIN. PRESSURE: 13500 -235.469 -190.086 327.997 -190.086 -114.562 -331.032 327.997 -331.032 12.4107 GPRESSURE: 13500 -77.1491 -278.487 260.012 -387.53 -80.2483 -236.386 369.803 -267.159 -91.1437 PRESSAVG: 13500 3.30571 -46.1039 -31.9264 -46.1039 9.25121 -17.7019 -31.9264 -17.7019 11.6759 GPRESSAVG: 13500 1.80407 -47.0403 -31.7923 -49.9634 8.43485 -16.5609 -31.5852 -16.5679 11.8207 TIMING: 13500 CPU: 117.27, 0.00856291/step Wall: 117.27, 0.00856291/step, 0.205748 hours remaining, 3730.464844 MB of memory in use. ENERGY: 13500 1879.7864 10426.5088 6818.6622 80.0454 -67668.5756 -764.8269 0.0000 0.0000 22017.2930 -27211.1067 311.1899 -49228.3997 -26991.8313 309.6780 -112.5401 -82.8470 310854.2814 8.0776 7.3532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14000 TO 310 KELVIN. PRESSURE: 14000 -539.044 -426.344 126.107 -426.344 252.527 80.6481 126.107 80.6481 -275.127 GPRESSURE: 14000 -378.338 -340.001 56.4763 -277.753 281.061 165.575 53.3634 -8.37131 -404.668 PRESSAVG: 14000 -1.44876 -15.4638 9.15013 -15.4638 18.9662 -39.8148 9.15013 -39.8148 -2.18836 GPRESSAVG: 14000 -1.37679 -14.6048 9.31523 -14.5066 18.4561 -41.1976 7.59484 -40.8034 -2.89493 TIMING: 14000 CPU: 121.526, 0.00851182/step Wall: 121.526, 0.00851183/step, 0.203338 hours remaining, 3736.464844 MB of memory in use. ENERGY: 14000 1822.9311 10381.6483 6848.5534 78.2370 -68176.2312 -502.3504 0.0000 0.0000 21986.0459 -27561.1659 310.7483 -49547.2118 -27441.6712 310.9939 -187.2147 -167.3150 310052.4641 5.1097 4.7281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 14500 TO 310 KELVIN. PRESSURE: 14500 734.287 5.44697 -101.548 5.44697 202.847 -240.206 -101.548 -240.206 768.058 GPRESSURE: 14500 730.658 71.3216 -92.7727 201.519 280.052 -449.477 -400.933 -250.65 737.021 PRESSAVG: 14500 -29.0547 -17.1009 28.8622 -17.1009 14.7613 -76.6102 28.8622 -76.6102 8.20624 GPRESSAVG: 14500 -29.0758 -18.7664 28.1616 -17.9966 15.081 -76.765 28.3632 -75.9146 7.59726 TIMING: 14500 CPU: 125.802, 0.00855204/step Wall: 125.802, 0.00855204/step, 0.203111 hours remaining, 3736.464844 MB of memory in use. ENERGY: 14500 1848.0876 10349.3015 6858.5432 100.7623 -68423.2369 -247.4900 0.0000 0.0000 21822.0699 -27691.9625 308.4307 -49514.0324 -27478.9262 308.5885 568.3974 582.5773 309737.2826 -2.0291 -2.1325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 127.521 LDB: ============== END OF LOAD BALANCING =============== 127.521 LDB: =============== DONE WITH MIGRATION ================ 127.523 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 127.865 LDB: Largest compute 134 load 0.037465 is 12.5% of average load 0.299022 LDB: Average compute 0.010226 is 3.4% of average load 0.299022 LDB: TIME 127.869 LOAD: AVG 0.299022 MAX 0.330407 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.46 MB LDB: TIME 127.871 LOAD: AVG 0.299022 MAX 0.330407 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3736.46 MB LDB: TIME 127.874 LOAD: AVG 0.299022 MAX 0.3154 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3736.46 MB LDB: ============== END OF LOAD BALANCING =============== 127.876 LDB: =============== DONE WITH MIGRATION ================ 127.879 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15000 TO 310 KELVIN. PRESSURE: 15000 702.848 -283.227 -496.027 -283.227 -10.2299 52.0215 -496.027 52.0215 -167.856 GPRESSURE: 15000 599.882 -320.337 -588.157 -211.666 220.176 83.0104 -537.791 183.542 -219.291 PRESSAVG: 15000 -9.48022 23.8017 -35.0707 23.8017 -12.1573 -36.52 -35.0707 -36.52 -7.00335 GPRESSAVG: 15000 -9.00566 21.555 -32.6243 25.0462 -8.97127 -35.2999 -34.9355 -34.1509 -6.07909 TIMING: 15000 CPU: 130.057, 0.00850962/step Wall: 130.057, 0.00850962/step, 0.200922 hours remaining, 3736.464844 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 1849.1423 10212.5110 6893.3087 98.7382 -68102.2805 -428.2840 0.0000 0.0000 21912.5944 -27564.2698 309.7101 -49476.8642 -27408.8866 308.1601 174.9209 200.2555 310230.2253 -9.5469 -8.0187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 15500 TO 310 KELVIN. PRESSURE: 15500 -158.472 -286.741 14.1194 -286.741 -521.173 -9.3503 14.1194 -9.3503 221.456 GPRESSURE: 15500 -155.034 -126.26 45.71 -211.697 -333.002 -20.1572 -96.7755 324.799 210.784 PRESSAVG: 15500 -8.58107 -46.1589 22.9454 -46.1589 -22.914 -59.2624 22.9454 -59.2624 17.3828 GPRESSAVG: 15500 -9.16022 -46.8075 21.3206 -45.5354 -20.1076 -60.0926 22.3522 -60.5871 18.2247 TIMING: 15500 CPU: 134.296, 0.00847829/step Wall: 134.296, 0.00847829/step, 0.199004 hours remaining, 3736.464844 MB of memory in use. ENERGY: 15500 1901.5843 10204.2236 6863.0093 84.8946 -67791.6795 -526.7974 0.0000 0.0000 21797.4750 -27467.2902 308.0830 -49264.7652 -27338.6911 308.8785 -152.7297 -92.4174 309929.8529 -4.7041 -3.6810 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 543.581 38.0188 -479.79 38.0188 -136.69 -291.33 -479.79 -291.33 944.376 GPRESSURE: 16000 732.253 49.2643 -391.646 148.937 -107.351 -142.384 -178.668 -234.968 850.443 PRESSAVG: 16000 3.10414 -13.5826 16.4664 -13.5826 12.5178 -41.2719 16.4664 -41.2719 -22.1692 GPRESSAVG: 16000 4.30866 -14.31 15.6975 -11.8406 11.2159 -42.7809 14.7957 -41.2624 -21.4286 TIMING: 16000 CPU: 138.568, 0.00854442/step Wall: 138.568, 0.00854442/step, 0.19937 hours remaining, 3742.464844 MB of memory in use. ENERGY: 16000 1835.5649 10329.9969 6879.6961 88.1573 -67947.8150 -524.5851 0.0000 0.0000 22068.3027 -27270.6821 311.9109 -49338.9849 -26903.1464 308.6755 450.4222 491.7814 310484.8025 -2.1824 -1.9680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 141.137 LDB: ============== END OF LOAD BALANCING =============== 141.137 LDB: =============== DONE WITH MIGRATION ================ 141.139 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.479 LDB: Largest compute 2912 load 0.037561 is 12.5% of average load 0.299358 LDB: Average compute 0.010234 is 3.4% of average load 0.299358 LDB: TIME 141.483 LOAD: AVG 0.299358 MAX 0.328595 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3742.46 MB LDB: TIME 141.484 LOAD: AVG 0.299358 MAX 0.328595 PROXIES: TOTAL 1129 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3742.46 MB LDB: TIME 141.488 LOAD: AVG 0.299358 MAX 0.315801 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3742.46 MB LDB: ============== END OF LOAD BALANCING =============== 141.49 LDB: =============== DONE WITH MIGRATION ================ 141.492 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 -438.283 66.2218 -161.7 66.2218 252.555 -73.6341 -161.7 -73.6341 438.061 GPRESSURE: 16500 -343.295 -188.522 -284.577 -61.0939 179.284 39.1645 -30.9751 51.8233 458.16 PRESSAVG: 16500 -5.12872 -58.2746 -12.334 -58.2746 -0.671308 9.88609 -12.334 9.88609 0.379077 GPRESSAVG: 16500 -6.21746 -58.9727 -13.9175 -56.7387 -0.31645 10.8516 -11.6102 11.0231 0.194222 TIMING: 16500 CPU: 142.848, 0.00855962/step Wall: 142.848, 0.00855962/step, 0.198536 hours remaining, 3742.464844 MB of memory in use. ENERGY: 16500 1803.1611 10381.6981 6851.1367 65.1653 -67551.9092 -892.5956 0.0000 0.0000 21915.4071 -27427.9366 309.7499 -49343.3436 -27344.3035 311.3033 84.1109 98.0497 310012.3918 -1.8070 -2.1132 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 170.007 -100.16 -259.44 -100.16 228.633 -132.539 -259.44 -132.539 -48.9545 GPRESSURE: 17000 154.697 -228.52 -252.515 -22.3304 166.651 -241.155 -134.629 -234.129 171.653 PRESSAVG: 17000 26.5187 -53.7606 0.236708 -53.7606 -1.69369 -32.3721 0.236708 -32.3721 4.71727 GPRESSAVG: 17000 28.42 -53.3547 -0.0347213 -54.3114 -2.83717 -34.3803 0.247952 -30.7349 2.62469 TIMING: 17000 CPU: 147.092, 0.00848812/step Wall: 147.092, 0.00848812/step, 0.195698 hours remaining, 3748.464844 MB of memory in use. ENERGY: 17000 1832.6576 10204.1584 6885.5646 88.6963 -67892.9458 -572.6659 0.0000 0.0000 21984.9589 -27469.5759 310.7329 -49454.5348 -27238.0692 309.9048 116.5616 164.3340 310405.4331 9.8474 9.4025 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 -772.33 252.428 -266.495 252.428 56.529 16.4689 -266.495 16.4689 -419.071 GPRESSURE: 17500 -518.313 113.989 -241.851 135.12 -177.485 -210.75 -80.5537 180.725 -355.815 PRESSAVG: 17500 -7.00981 -16.5398 -27.156 -16.5398 -0.286642 -31.5579 -27.156 -31.5579 -3.21669 GPRESSAVG: 17500 -6.58163 -18.2512 -28.5339 -17.0744 1.13317 -33.1046 -28.34 -32.1097 -4.1804 TIMING: 17500 CPU: 151.332, 0.00847977/step Wall: 151.332, 0.00847977/step, 0.194328 hours remaining, 3748.464844 MB of memory in use. ENERGY: 17500 1859.0848 10361.3709 6871.2021 95.4681 -67757.9762 -828.1545 0.0000 0.0000 21809.3784 -27589.6264 308.2513 -49399.0047 -27420.2078 308.8765 -378.2904 -350.5380 309643.9838 -3.5044 -3.2096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 154.739 LDB: ============== END OF LOAD BALANCING =============== 154.739 LDB: =============== DONE WITH MIGRATION ================ 154.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 155.076 LDB: Largest compute 3076 load 0.038497 is 12.8% of average load 0.300138 LDB: Average compute 0.010246 is 3.4% of average load 0.300138 LDB: TIME 155.08 LOAD: AVG 0.300138 MAX 0.326894 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.46 MB LDB: TIME 155.082 LOAD: AVG 0.300138 MAX 0.326894 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3748.46 MB LDB: TIME 155.085 LOAD: AVG 0.300138 MAX 0.316651 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3748.46 MB LDB: ============== END OF LOAD BALANCING =============== 155.087 LDB: =============== DONE WITH MIGRATION ================ 155.089 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18000 TO 310 KELVIN. PRESSURE: 18000 -406.215 79.5263 25.5534 79.5263 -640.771 323.302 25.5534 323.302 -468.54 GPRESSURE: 18000 -398.677 1.54841 -61.2316 6.93065 -480.036 291.499 188.064 145.238 -390.855 PRESSAVG: 18000 -1.13858 -0.0340269 -26.5464 -0.0340269 15.3614 52.1915 -26.5464 52.1915 -8.3872 GPRESSAVG: 18000 -1.16062 -1.11296 -26.9013 1.84221 16.0026 51.6988 -25.3363 51.3503 -7.48744 TIMING: 18000 CPU: 155.58, 0.00849757/step Wall: 155.58, 0.00849757/step, 0.193556 hours remaining, 3748.464844 MB of memory in use. ENERGY: 18000 1886.7660 10239.0298 6925.1279 87.4177 -67965.9064 -624.2697 0.0000 0.0000 22176.5136 -27275.3212 313.4403 -49451.8348 -26910.9835 307.8591 -505.1751 -423.1893 310193.1858 1.9452 2.4515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 18500 TO 310 KELVIN. PRESSURE: 18500 -246.788 635.636 -139.045 635.636 -66.9455 43.4692 -139.045 43.4692 -123.144 GPRESSURE: 18500 -370.535 542.328 -39.031 731.226 -48.6536 -23.0226 -204.911 -82.4918 58.5432 PRESSAVG: 18500 2.05593 33.3798 30.6125 33.3798 11.4155 86.1402 30.6125 86.1402 0.56586 GPRESSAVG: 18500 1.41874 31.5021 31.6883 34.1077 10.8352 87.552 30.6977 86.1013 1.2724 TIMING: 18500 CPU: 159.812, 0.00846291/step Wall: 159.812, 0.00846291/step, 0.191591 hours remaining, 3748.464844 MB of memory in use. ENERGY: 18500 1885.6907 10383.1991 6939.1718 95.8322 -67891.8324 -577.4556 0.0000 0.0000 22165.7669 -26999.6272 313.2884 -49165.3942 -26675.7292 310.3685 -145.6261 -120.2152 311027.6752 4.6791 4.5088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19000 TO 310 KELVIN. PRESSURE: 19000 277.586 30.3618 -33.6454 30.3618 -397.098 -134.386 -33.6454 -134.386 1161.7 GPRESSURE: 19000 232.192 -25.5586 -74.4376 223.93 -127.789 -222.318 156.847 -119.87 1000.75 PRESSAVG: 19000 -1.29219 10.6245 59.4466 10.6245 8.58082 16.1332 59.4466 16.1332 -6.94756 GPRESSAVG: 19000 -1.70236 8.97472 59.7243 11.1777 12.0464 15.359 60.6961 16.0961 -6.95173 TIMING: 19000 CPU: 164.054, 0.00848328/step Wall: 164.054, 0.00848328/step, 0.190874 hours remaining, 3748.464844 MB of memory in use. ENERGY: 19000 1860.3268 10478.7763 6956.6198 92.3048 -67854.3320 -608.2122 0.0000 0.0000 22022.2079 -27052.3087 311.2594 -49074.5166 -26828.9682 311.6414 347.3962 368.3848 310225.5719 0.1137 1.1308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 168.303 LDB: ============== END OF LOAD BALANCING =============== 168.303 LDB: =============== DONE WITH MIGRATION ================ 168.304 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 168.641 LDB: Largest compute 134 load 0.038129 is 12.8% of average load 0.298725 LDB: Average compute 0.010215 is 3.4% of average load 0.298725 LDB: TIME 168.644 LOAD: AVG 0.298725 MAX 0.325333 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.46 MB LDB: TIME 168.647 LOAD: AVG 0.298725 MAX 0.325333 PROXIES: TOTAL 1130 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3748.46 MB LDB: TIME 168.649 LOAD: AVG 0.298725 MAX 0.315095 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3748.46 MB LDB: ============== END OF LOAD BALANCING =============== 168.651 LDB: =============== DONE WITH MIGRATION ================ 168.653 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 19500 TO 310 KELVIN. PRESSURE: 19500 -225.433 257.148 -94.1504 257.148 -64.8086 198.772 -94.1504 198.772 -324.803 GPRESSURE: 19500 -211.482 161.017 -160.28 117.337 30.0168 150.353 15.2132 65.7427 -335.222 PRESSAVG: 19500 19.2108 -30.6767 9.2663 -30.6767 9.30608 -11.9048 9.2663 -11.9048 -2.76806 GPRESSAVG: 19500 20.3099 -30.5915 8.76146 -31.421 9.61507 -12.5384 9.35316 -13.4423 -3.02846 TIMING: 19500 CPU: 168.306, 0.00850461/step Wall: 168.306, 0.00850461/step, 0.190172 hours remaining, 3748.464844 MB of memory in use. ENERGY: 19500 1824.9104 10377.9713 6920.1413 78.2937 -67735.3115 -712.4692 0.0000 0.0000 21818.0981 -27428.3659 308.3745 -49246.4640 -27311.6745 310.6852 -205.0150 -172.2292 310888.5432 8.5829 8.9655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20000 TO 310 KELVIN. PRESSURE: 20000 -1026.64 -25.7761 167.74 -25.7761 305.225 -429.323 167.74 -429.323 68.3967 GPRESSURE: 20000 -846.706 147.016 -24.9687 -23.2779 218.71 -316.533 355.964 -231.519 3.10738 PRESSAVG: 20000 -12.7395 -51.4804 26.6466 -51.4804 8.43419 -22.9352 26.6466 -22.9352 -8.28954 GPRESSAVG: 20000 -12.0556 -49.8186 27.7171 -52.1458 6.37895 -22.0148 24.5625 -23.3476 -8.25334 TIMING: 20000 CPU: 172.57, 0.00852923/step Wall: 172.57, 0.00852923/step, 0.189539 hours remaining, 3748.464844 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 1867.5930 10403.1046 6859.3813 77.3616 -67904.5677 -743.9654 0.0000 0.0000 21852.5613 -27588.5314 308.8616 -49441.0927 -27384.2642 308.6073 -217.6727 -208.2962 309990.3480 -4.1983 -4.6433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 20500 TO 310 KELVIN. PRESSURE: 20500 78.0914 22.6573 138.39 22.6573 150.193 -144.596 138.39 -144.596 -271.662 GPRESSURE: 20500 6.15226 -146.668 47.3979 34.7381 167.681 -122.816 87.5413 -303.03 -114.544 PRESSAVG: 20500 10.8572 -32.6461 -7.46444 -32.6461 -14.7192 3.26231 -7.46444 3.26231 -4.86108 GPRESSAVG: 20500 10.4388 -32.1839 -7.72441 -31.4053 -15.4718 3.27734 -8.69825 1.15118 -4.43628 TIMING: 20500 CPU: 176.842, 0.00854264/step Wall: 176.842, 0.00854264/step, 0.18865 hours remaining, 3748.464844 MB of memory in use. ENERGY: 20500 1894.9831 10339.8617 6857.1346 88.4814 -68179.2124 -507.7912 0.0000 0.0000 21901.8614 -27604.6815 309.5584 -49506.5429 -27545.9350 308.9105 -14.4592 19.7632 310475.5382 -2.9077 -3.1564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 181.972 LDB: ============== END OF LOAD BALANCING =============== 181.972 LDB: =============== DONE WITH MIGRATION ================ 181.973 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 182.315 LDB: Largest compute 908 load 0.038073 is 12.7% of average load 0.300542 LDB: Average compute 0.010290 is 3.4% of average load 0.300542 LDB: TIME 182.319 LOAD: AVG 0.300542 MAX 0.328657 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3748.46 MB LDB: TIME 182.321 LOAD: AVG 0.300542 MAX 0.328657 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3748.46 MB LDB: TIME 182.323 LOAD: AVG 0.300542 MAX 0.31685 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3748.46 MB LDB: ============== END OF LOAD BALANCING =============== 182.326 LDB: =============== DONE WITH MIGRATION ================ 182.328 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 628.078 283.84 161.679 283.84 -124.864 94.2287 161.679 94.2287 372.866 GPRESSURE: 21000 589.341 371.11 144.565 314.328 -18.7539 6.48868 101.212 164.452 403.529 PRESSAVG: 21000 11.2877 13.2723 -17.0391 13.2723 7.79988 18.7274 -17.0391 18.7274 28.5967 GPRESSAVG: 21000 12.6984 12.2579 -16.4397 15.2064 8.18183 18.389 -14.8276 19.4561 28.5315 TIMING: 21000 CPU: 181.134, 0.00858492/step Wall: 181.134, 0.00858492/step, 0.188391 hours remaining, 3748.464844 MB of memory in use. ENERGY: 21000 1792.1793 10393.2268 6937.9051 79.0073 -67697.9487 -623.3554 0.0000 0.0000 21949.4455 -27169.5400 310.2310 -49118.9855 -26915.4232 308.1575 292.0270 324.7055 308574.3987 15.8948 16.4706 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 -309.992 129.638 639.141 129.638 58.241 636.732 639.141 636.732 60.9666 GPRESSURE: 21500 -254.233 171.838 589.109 -33.7195 26.7161 681.164 624.814 720.728 151.648 PRESSAVG: 21500 -1.5488 15.6385 15.8067 15.6385 15.4031 38.5643 15.8067 38.5643 12.0595 GPRESSAVG: 21500 -2.85754 15.5877 17.4075 16.5873 15.33 40.2581 17.1178 38.3542 12.6741 TIMING: 21500 CPU: 185.38, 0.00849061/step Wall: 185.38, 0.00849061/step, 0.185142 hours remaining, 3748.464844 MB of memory in use. ENERGY: 21500 1790.5709 10270.5265 6856.8562 75.0378 -67675.4165 -649.2370 0.0000 0.0000 22015.2926 -27316.3695 311.1616 -49331.6622 -27104.7298 309.7382 -63.5948 -25.2896 309754.9911 8.6379 8.3822 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 884.498 100.476 -472.2 100.476 27.7386 238.919 -472.2 238.919 333.808 GPRESSURE: 22000 685.111 -78.5725 -321.726 -41.5846 299.666 286.64 -244.661 118.744 298.397 PRESSAVG: 22000 -8.53859 55.7186 14.7139 55.7186 -2.85463 -20.647 14.7139 -20.647 2.00637 GPRESSAVG: 22000 -7.86001 54.6829 14.5283 60.2972 -3.7313 -22.4863 15.2019 -21.3864 2.68712 TIMING: 22000 CPU: 189.618, 0.00847625/step Wall: 189.618, 0.00847625/step, 0.183652 hours remaining, 3754.464844 MB of memory in use. ENERGY: 22000 1806.5230 10292.0962 6864.4304 76.9400 -67791.8221 -392.5562 0.0000 0.0000 21967.4284 -27176.9603 310.4851 -49144.3887 -27021.0129 310.4091 415.3482 427.7245 311298.5426 -3.1290 -2.9681 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 -184.163 -304.729 -78.3676 -304.729 -259.716 -82.1993 -78.3676 -82.1993 -16.1713 GPRESSURE: 22500 -256.273 -381.818 -46.4862 -334.089 -235.739 -197.05 -38.673 -69.1674 71.0905 PRESSAVG: 22500 4.87893 18.2558 -1.06695 18.2558 15.132 6.88587 -1.06695 6.88587 -10.3916 GPRESSAVG: 22500 7.37092 21.1119 0.172763 16.0002 15.0187 7.01831 -0.507411 10.6423 -9.84164 TIMING: 22500 CPU: 193.876, 0.00851619/step Wall: 193.876, 0.00851619/step, 0.183335 hours remaining, 3754.464844 MB of memory in use. ENERGY: 22500 1872.3971 10444.1127 6895.3018 96.2378 -67483.9339 -816.1853 0.0000 0.0000 21901.4958 -27090.5739 309.5533 -48992.0698 -26993.9069 310.9798 -153.3501 -140.3071 311603.0797 3.2064 4.1826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 195.594 LDB: ============== END OF LOAD BALANCING =============== 195.594 LDB: =============== DONE WITH MIGRATION ================ 195.595 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 195.939 LDB: Largest compute 2978 load 0.039191 is 13.1% of average load 0.298254 LDB: Average compute 0.010215 is 3.4% of average load 0.298254 LDB: TIME 195.941 LOAD: AVG 0.298254 MAX 0.326785 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.46 MB LDB: TIME 195.944 LOAD: AVG 0.298254 MAX 0.326785 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3754.46 MB LDB: TIME 195.947 LOAD: AVG 0.298254 MAX 0.314663 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3754.46 MB LDB: ============== END OF LOAD BALANCING =============== 195.95 LDB: =============== DONE WITH MIGRATION ================ 195.952 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 274.827 -85.6414 116.872 -85.6414 -299.544 210.383 116.872 210.383 0.666186 GPRESSURE: 23000 138.138 -336.12 81.1706 -76.6691 -277.342 321.58 71.3538 269.649 183.823 PRESSAVG: 23000 -15.7932 0.692971 30.7684 0.692971 14.1575 41.0824 30.7684 41.0824 -0.0836811 GPRESSAVG: 23000 -16.4226 -0.715924 31.9618 2.08329 16.743 40.2563 31.6019 39.9495 1.41251 TIMING: 23000 CPU: 198.134, 0.00851736/step Wall: 198.134, 0.00851736/step, 0.182177 hours remaining, 3754.464844 MB of memory in use. ENERGY: 23000 1853.6419 10446.5833 6852.1137 73.2245 -67673.9973 -460.5128 0.0000 0.0000 21771.5755 -27137.3712 307.7170 -48908.9467 -27070.6935 310.9247 -8.0170 14.8726 311093.6552 -0.5731 0.5776 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 -975.429 -80.5641 -177.75 -80.5641 -473.273 279.087 -177.75 279.087 -73.0183 GPRESSURE: 23500 -788.63 52.088 -199.834 -225.507 -467.609 369.191 -175.769 329.351 -117.223 PRESSAVG: 23500 -1.74486 39.6871 39.2247 39.6871 7.40964 18.935 39.2247 18.935 9.16626 GPRESSAVG: 23500 0.479779 43.3571 40.3617 38.7863 10.125 18.8722 38.0505 19.1606 8.80281 TIMING: 23500 CPU: 202.357, 0.00844427/step Wall: 202.357, 0.00844427/step, 0.179441 hours remaining, 3754.464844 MB of memory in use. ENERGY: 23500 1889.2275 10318.3614 6872.5804 84.1340 -67607.7867 -772.0687 0.0000 0.0000 22138.1699 -27077.3822 312.8984 -49215.5521 -26820.8883 310.2912 -507.2402 -457.8205 312051.2809 4.9437 6.4692 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 -118.227 -563.355 -148.383 -563.355 407.584 268.502 -148.383 268.502 472.24 GPRESSURE: 24000 -15.5616 -576.38 -292.781 -469.636 447.283 75.4644 25.6302 182.593 451.495 PRESSAVG: 24000 16.6172 -16.4253 9.69671 -16.4253 -1.69812 -34.937 9.69671 -34.937 -8.693 GPRESSAVG: 24000 17.0652 -18.6944 8.38391 -15.6682 -0.550429 -33.5589 9.79137 -37.644 -9.43731 TIMING: 24000 CPU: 206.619, 0.00852465/step Wall: 206.619, 0.00852465/step, 0.179965 hours remaining, 3754.464844 MB of memory in use. ENERGY: 24000 1880.7646 10466.0790 6857.4554 70.4811 -67829.7760 -630.3919 0.0000 0.0000 21938.8840 -27246.5040 310.0817 -49185.3879 -27128.7662 311.3649 253.8655 294.4057 310122.1186 2.0754 2.3591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 209.181 LDB: ============== END OF LOAD BALANCING =============== 209.182 LDB: =============== DONE WITH MIGRATION ================ 209.183 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 209.524 LDB: Largest compute 117 load 0.038818 is 12.9% of average load 0.299885 LDB: Average compute 0.010277 is 3.4% of average load 0.299885 LDB: TIME 209.527 LOAD: AVG 0.299885 MAX 0.32431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.46 MB LDB: TIME 209.529 LOAD: AVG 0.299885 MAX 0.32431 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3754.46 MB LDB: TIME 209.532 LOAD: AVG 0.299885 MAX 0.316264 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3754.46 MB LDB: ============== END OF LOAD BALANCING =============== 209.534 LDB: =============== DONE WITH MIGRATION ================ 209.536 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 -524.046 586.631 143.789 586.631 326.01 -209.346 143.789 -209.346 -342.279 GPRESSURE: 24500 -520.126 617.423 151.061 397.163 323.745 -262.579 105.415 211.081 -324.664 PRESSAVG: 24500 2.76275 11.7419 61.2393 11.7419 5.95585 -67.7256 61.2393 -67.7256 5.84422 GPRESSAVG: 24500 5.38907 10.0179 60.773 10.6465 5.92208 -68.5434 62.5251 -67.7625 3.50842 TIMING: 24500 CPU: 210.898, 0.00855868/step Wall: 210.898, 0.00855868/step, 0.179494 hours remaining, 3754.464844 MB of memory in use. ENERGY: 24500 1847.6868 10499.9201 6887.0959 83.4001 -67507.4743 -719.5896 0.0000 0.0000 21966.4413 -26942.5197 310.4712 -48908.9610 -26844.2854 311.2491 -180.1051 -173.6817 310124.2941 4.8543 4.9399 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 283.338 -62.0015 111.022 -62.0015 -172.201 45.1284 111.022 45.1284 -417.153 GPRESSURE: 25000 322.88 -208.551 1.89818 16.1934 -188.232 150.768 147.828 -42.1309 -344.977 PRESSAVG: 25000 11.826 44.4009 -21.5728 44.4009 20.8173 -37.6541 -21.5728 -37.6541 2.97443 GPRESSAVG: 25000 11.5381 44.3945 -20.7122 45.2939 21.0463 -37.125 -20.9464 -37.8688 2.53601 TIMING: 25000 CPU: 215.195, 0.00859357/step Wall: 215.195, 0.00859357/step, 0.179033 hours remaining, 3754.464844 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 1853.4055 10344.9818 6873.2016 72.3923 -67341.5306 -814.1645 0.0000 0.0000 22074.9326 -26936.7813 312.0046 -49011.7139 -26717.4042 311.4854 -102.0052 -70.1097 310840.4297 11.8726 11.7068 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 -191.386 96.9005 -278.446 96.9005 -215.139 -87.7452 -278.446 -87.7452 -126.293 GPRESSURE: 25500 -304.724 179.788 -315.448 -11.6826 -240.279 -42.5909 -290.76 -162.049 92.8061 PRESSAVG: 25500 -4.63959 -2.2895 6.1523 -2.2895 10.4987 32.2945 6.1523 32.2945 18.4889 GPRESSAVG: 25500 -3.8644 -2.56406 7.16623 -1.80636 10.0599 30.7699 5.4453 32.5168 18.88 TIMING: 25500 CPU: 219.44, 0.00848928/step Wall: 219.44, 0.00848928/step, 0.175681 hours remaining, 3754.464844 MB of memory in use. ENERGY: 25500 1835.1971 10438.0114 6889.6516 80.1497 -67438.2704 -766.8093 0.0000 0.0000 22089.8270 -26872.2429 312.2151 -48962.0699 -26708.1068 312.2238 -177.6059 -150.7323 311175.6100 8.1160 8.3585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 222.866 LDB: ============== END OF LOAD BALANCING =============== 222.866 LDB: =============== DONE WITH MIGRATION ================ 222.867 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 223.212 LDB: Largest compute 3109 load 0.039262 is 13.1% of average load 0.299005 LDB: Average compute 0.010255 is 3.4% of average load 0.299005 LDB: TIME 223.215 LOAD: AVG 0.299005 MAX 0.325074 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.46 MB LDB: TIME 223.217 LOAD: AVG 0.299005 MAX 0.325074 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3754.46 MB LDB: TIME 223.22 LOAD: AVG 0.299005 MAX 0.315274 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3754.46 MB LDB: ============== END OF LOAD BALANCING =============== 223.223 LDB: =============== DONE WITH MIGRATION ================ 223.225 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 358.353 -148.518 98.2687 -148.518 275.085 132.605 98.2687 132.605 -154.123 GPRESSURE: 26000 342.878 -143.66 -90.6505 -260.594 294.87 100.267 213.897 100.971 -62.4963 PRESSAVG: 26000 2.82491 24.0098 -40.4381 24.0098 -4.88418 -12.0579 -40.4381 -12.0579 11.9875 GPRESSAVG: 26000 4.5423 24.9814 -40.3329 23.56 -5.67634 -11.957 -39.2977 -11.6739 11.3422 TIMING: 26000 CPU: 223.742, 0.00860509/step Wall: 223.742, 0.00860509/step, 0.176882 hours remaining, 3754.464844 MB of memory in use. ENERGY: 26000 1844.8219 10225.5040 6906.3013 72.3359 -67498.8381 -667.0859 0.0000 0.0000 22060.1191 -27056.8418 311.7952 -49116.9609 -26839.5209 311.6115 159.7718 191.7505 311028.9248 3.3094 3.4027 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 235.067 240.821 30.1987 240.821 -187.813 -36.192 30.1987 -36.192 246.099 GPRESSURE: 26500 267.207 298.689 271.729 338.372 -158.453 -143.446 101.635 -14.9957 331.003 PRESSAVG: 26500 7.8933 43.2177 9.54463 43.2177 6.63998 -7.2099 9.54463 -7.2099 -0.91299 GPRESSAVG: 26500 7.24388 43.056 10.4183 40.3412 7.21778 -5.44339 8.39871 -6.34012 -1.87302 TIMING: 26500 CPU: 228.075, 0.00866583/step Wall: 228.075, 0.00866583/step, 0.176927 hours remaining, 3754.464844 MB of memory in use. ENERGY: 26500 1882.0733 10438.4645 6934.1257 78.9238 -67349.6208 -783.2871 0.0000 0.0000 22224.0808 -26575.2399 314.1126 -48799.3207 -26346.1740 312.3874 97.7845 146.5856 311072.1570 4.5401 4.1962 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 220.115 314.376 -417.567 314.376 -111.699 -95.3681 -417.567 -95.3681 182.616 GPRESSURE: 27000 189.803 127.765 -241.304 415.573 -57.7668 -107.759 -543.358 -147.83 156.093 PRESSAVG: 27000 -15.9854 41.9687 -19.1062 41.9687 -15.4472 -38.0373 -19.1062 -38.0373 0.323341 GPRESSAVG: 27000 -15.0471 44.8906 -18.8318 40.6442 -15.3589 -39.4963 -18.8306 -39.5538 -0.858296 TIMING: 27000 CPU: 232.367, 0.00858383/step Wall: 232.367, 0.00858383/step, 0.174061 hours remaining, 3754.464844 MB of memory in use. ENERGY: 27000 1913.7752 10353.1515 6857.2757 93.4107 -67309.6216 -791.5128 0.0000 0.0000 21878.8361 -27004.6852 309.2330 -48883.5213 -26921.2548 312.4748 97.0108 96.0432 311578.8392 -10.3697 -10.4214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 236.643 LDB: ============== END OF LOAD BALANCING =============== 236.644 LDB: =============== DONE WITH MIGRATION ================ 236.644 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 236.994 LDB: Largest compute 2947 load 0.041239 is 13.8% of average load 0.299064 LDB: Average compute 0.010206 is 3.4% of average load 0.299064 LDB: TIME 236.997 LOAD: AVG 0.299064 MAX 0.327331 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.46 MB LDB: TIME 236.999 LOAD: AVG 0.299064 MAX 0.327331 PROXIES: TOTAL 1126 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3754.46 MB LDB: TIME 237.006 LOAD: AVG 0.299064 MAX 0.31551 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3754.46 MB LDB: ============== END OF LOAD BALANCING =============== 237.008 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 237.011 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 226.96 8.06683 353.279 8.06683 227.639 74.99 353.279 74.99 -102.486 GPRESSURE: 27500 342.947 -129.367 176.568 111.622 109.095 46.1463 327.899 28.5393 -4.67232 PRESSAVG: 27500 -9.32853 85.7035 -44.532 85.7035 1.01816 -74.6812 -44.532 -74.6812 10.7002 GPRESSAVG: 27500 -10.0954 86.444 -45.9082 86.4306 0.95065 -73.0343 -42.8841 -76.3494 8.97833 TIMING: 27500 CPU: 236.67, 0.0086062/step Wall: 236.67, 0.0086062/step, 0.173319 hours remaining, 3754.464844 MB of memory in use. ENERGY: 27500 1832.9157 10455.6909 6909.6101 92.3943 -67995.1537 -389.3194 0.0000 0.0000 22052.4001 -27041.4619 311.6861 -49093.8620 -26862.5711 311.2209 117.3711 149.1232 310189.2401 0.7966 -0.0555 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 243.058 298.415 -156.605 298.415 298.958 80.7729 -156.605 80.7729 234.932 GPRESSURE: 28000 274.311 31.2648 -162.617 230.152 225.528 100.624 -458.909 -111.963 345.814 PRESSAVG: 28000 9.57994 2.86516 -43.182 2.86516 -9.54144 -39.7374 -43.182 -39.7374 -5.71622 GPRESSAVG: 28000 7.99187 2.93055 -41.6325 3.85944 -9.51124 -42.1704 -44.0626 -39.4413 -5.42266 TIMING: 28000 CPU: 240.917, 0.0084946/step Wall: 240.917, 0.0084946/step, 0.169892 hours remaining, 3754.464844 MB of memory in use. ENERGY: 28000 1894.8875 10263.5030 6926.4999 85.1655 -67929.1609 -409.5259 0.0000 0.0000 21944.4762 -27224.1547 310.1607 -49168.6309 -27140.9751 311.1795 258.9826 281.8844 311538.0540 -1.8926 -2.3140 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 730.152 -165.413 -312.65 -165.413 334.983 93.2942 -312.65 93.2942 476.821 GPRESSURE: 28500 930.952 -106.509 -270.577 -17.6122 280.385 30.8076 -254.369 180.814 394.718 PRESSAVG: 28500 -4.27478 20.8952 -48.4543 20.8952 -14.365 -32.9774 -48.4543 -32.9774 4.86752 GPRESSAVG: 28500 -3.05995 22.1056 -47.4778 20.3196 -14.8152 -34.0085 -49.8443 -31.1706 3.73488 TIMING: 28500 CPU: 245.155, 0.00847422/step Wall: 245.155, 0.00847422/step, 0.168307 hours remaining, 3754.464844 MB of memory in use. ENERGY: 28500 1844.7005 10392.9019 6861.8628 87.4720 -67764.6302 -505.4503 0.0000 0.0000 22000.6040 -27082.5393 310.9540 -49083.1434 -26868.7055 310.1433 513.9856 535.3514 310221.5709 -4.5907 -4.7134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 250.255 LDB: ============== END OF LOAD BALANCING =============== 250.256 LDB: =============== DONE WITH MIGRATION ================ 250.257 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 250.597 LDB: Largest compute 134 load 0.038972 is 13.0% of average load 0.299260 LDB: Average compute 0.010241 is 3.4% of average load 0.299260 LDB: TIME 250.6 LOAD: AVG 0.29926 MAX 0.334372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.46 MB LDB: TIME 250.603 LOAD: AVG 0.29926 MAX 0.334372 PROXIES: TOTAL 1124 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3754.46 MB LDB: TIME 250.606 LOAD: AVG 0.29926 MAX 0.315617 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3754.46 MB LDB: ============== END OF LOAD BALANCING =============== 250.608 LDB: =============== DONE WITH MIGRATION ================ 250.611 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 -518.97 88.2331 -90.5825 88.2331 -307.98 -128.505 -90.5825 -128.505 -236.613 GPRESSURE: 29000 -349.216 237.106 -106.457 60.2107 -380.079 -33.1573 -251.945 -183.381 -287.027 PRESSAVG: 29000 2.26271 30.5683 -24.8971 30.5683 -0.346554 -6.09248 -24.8971 -6.09248 19.6396 GPRESSAVG: 29000 1.12342 29.8647 -24.401 31.8107 0.795544 -6.88449 -27.0057 -5.35099 20.8906 TIMING: 29000 CPU: 249.416, 0.00852275/step Wall: 249.416, 0.00852275/step, 0.168088 hours remaining, 3760.464844 MB of memory in use. ENERGY: 29000 1860.5997 10327.0672 6885.7512 75.7266 -67633.2117 -770.0706 0.0000 0.0000 21806.3419 -27447.7957 308.2084 -49254.1376 -27313.6030 310.7139 -354.5206 -338.7741 310946.2147 7.1852 7.6032 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 725.159 35.5567 -180.08 35.5567 438.096 460.053 -180.08 460.053 -72.0765 GPRESSURE: 29500 748.612 -71.2537 -306.926 8.35206 509.464 540.894 -240.112 341.684 -99.1149 PRESSAVG: 29500 -1.70917 0.802133 -63.1727 0.802133 1.62228 -42.0761 -63.1727 -42.0761 -1.84564 GPRESSAVG: 29500 -3.08795 1.03383 -63.121 1.48308 3.50872 -42.4005 -61.3541 -41.5079 -3.17711 TIMING: 29500 CPU: 253.784, 0.0087371/step Wall: 253.784, 0.0087371/step, 0.171102 hours remaining, 3760.464844 MB of memory in use. ENERGY: 29500 1842.4146 10294.7304 6814.9355 77.5666 -67643.7208 -521.0682 0.0000 0.0000 22013.6799 -27121.4622 311.1389 -49135.1420 -26832.7590 309.0053 363.7262 386.3202 310786.5693 -0.6442 -0.9188 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 848.097 80.7627 153.2 80.7627 277.49 171.644 153.2 171.644 1053.89 GPRESSURE: 30000 884.65 28.038 167.192 146.671 311.612 110.636 181.783 228.378 1016.92 PRESSAVG: 30000 2.05899 2.05064 -39.277 2.05064 7.89474 -12.2435 -39.277 -12.2435 -8.70281 GPRESSAVG: 30000 2.08349 3.77552 -39.624 1.24628 5.59639 -13.8441 -38.9479 -10.1157 -8.89466 TIMING: 30000 CPU: 258.15, 0.00873177/step Wall: 258.15, 0.00873176/step, 0.169784 hours remaining, 3760.464844 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 1850.8947 10454.0052 6913.6402 79.3136 -68078.4712 -259.5047 0.0000 0.0000 22288.1922 -26751.9299 315.0188 -49040.1221 -26568.2612 310.7076 726.4910 737.7276 311415.3145 0.4170 -0.4049 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 279.581 -78.2136 -63.6033 -78.2136 776.703 -122.938 -63.6033 -122.938 140.525 GPRESSURE: 30500 434.999 73.4306 -4.06066 -173.751 680.493 -34.6179 -109.545 145.467 41.1469 PRESSAVG: 30500 8.83464 -32.7147 132.395 -32.7147 11.1737 -95.7843 132.395 -95.7843 2.94875 GPRESSAVG: 30500 9.83414 -31.0238 132.345 -33.2393 10.3732 -95.7334 134.392 -93.0019 2.49638 TIMING: 30500 CPU: 262.379, 0.0084578/step Wall: 262.379, 0.0084578/step, 0.163283 hours remaining, 3760.464844 MB of memory in use. ENERGY: 30500 1888.8104 10350.9708 6922.3038 76.7099 -67473.4253 -661.2813 0.0000 0.0000 21877.1012 -27018.8106 309.2085 -48895.9117 -26979.5819 312.3074 398.9367 385.5462 311644.3371 7.6524 7.5679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 264.095 LDB: ============== END OF LOAD BALANCING =============== 264.095 LDB: =============== DONE WITH MIGRATION ================ 264.096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 264.433 LDB: Largest compute 1084 load 0.040926 is 13.7% of average load 0.297714 LDB: Average compute 0.010202 is 3.4% of average load 0.297714 LDB: TIME 264.436 LOAD: AVG 0.297714 MAX 0.332101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.46 MB LDB: TIME 264.439 LOAD: AVG 0.297714 MAX 0.332101 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3760.46 MB LDB: TIME 264.442 LOAD: AVG 0.297714 MAX 0.313859 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: ============== END OF LOAD BALANCING =============== 264.445 LDB: =============== DONE WITH MIGRATION ================ 264.447 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 -738.916 -196.623 41.2548 -196.623 -422.809 -15.4521 41.2548 -15.4521 -337.666 GPRESSURE: 31000 -751.235 -276.14 85.0116 -3.17062 -429.115 -39.6995 110.477 -6.78815 -249.608 PRESSAVG: 31000 -8.24039 -41.1271 22.3786 -41.1271 8.44797 8.90784 22.3786 8.90784 8.89134 GPRESSAVG: 31000 -7.88885 -43.209 23.2699 -39.815 6.71295 8.46246 22.5894 9.78708 9.56387 TIMING: 31000 CPU: 266.612, 0.00846566/step Wall: 266.612, 0.00846565/step, 0.162258 hours remaining, 3760.464844 MB of memory in use. ENERGY: 31000 1878.5250 10413.8850 6874.3486 76.9697 -67526.0788 -763.6986 0.0000 0.0000 21789.6977 -27256.3515 307.9731 -49046.0492 -27185.0761 310.5961 -499.7970 -476.6528 310395.8069 3.0330 2.7960 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 -332.113 427.397 248.124 427.397 376.016 114 248.124 114 -47.4053 GPRESSURE: 31500 -364.114 192.6 198.223 339.305 488.205 -38.0899 154.512 32.8011 -56.2976 PRESSAVG: 31500 11.2794 8.26292 -45.7395 8.26292 4.8301 30.4184 -45.7395 30.4184 3.69754 GPRESSAVG: 31500 12.9088 7.64958 -43.1925 10.1008 5.25065 30.4238 -44.3029 31.2325 3.81183 TIMING: 31500 CPU: 270.838, 0.00845219/step Wall: 270.838, 0.00845219/step, 0.160826 hours remaining, 3760.464844 MB of memory in use. ENERGY: 31500 1874.3834 10361.4894 6816.7637 83.8261 -67661.8576 -624.9601 0.0000 0.0000 22079.8754 -27070.4797 312.0744 -49150.3550 -26826.2394 309.4944 -1.1674 22.5978 310779.6126 6.6024 7.3237 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 -195.831 31.5605 85.6025 31.5605 386.559 -118.276 85.6025 -118.276 -15.5676 GPRESSURE: 32000 -4.36779 -31.6302 -46.1215 228.54 414.421 -201.064 -13.8051 -166.283 -171.74 PRESSAVG: 32000 6.89443 -15.3485 22.9504 -15.3485 17.36 -30.122 22.9504 -30.122 -6.23872 GPRESSAVG: 32000 6.78907 -14.0226 24.3073 -16.75 15.8299 -31.1027 23.9078 -33.4936 -8.02532 TIMING: 32000 CPU: 275.076, 0.00847501/step Wall: 275.076, 0.00847501/step, 0.160083 hours remaining, 3760.464844 MB of memory in use. ENERGY: 32000 1910.6163 10316.3844 6900.2464 78.8801 -67672.5030 -438.1975 0.0000 0.0000 22013.0455 -26891.5280 311.1299 -48904.5734 -26673.0147 311.4687 58.3868 79.4379 311927.6574 6.0052 4.8645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 277.635 LDB: ============== END OF LOAD BALANCING =============== 277.635 LDB: =============== DONE WITH MIGRATION ================ 277.636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 277.972 LDB: Largest compute 3080 load 0.038046 is 12.8% of average load 0.297908 LDB: Average compute 0.010197 is 3.4% of average load 0.297908 LDB: TIME 277.976 LOAD: AVG 0.297908 MAX 0.323063 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.46 MB LDB: TIME 277.978 LOAD: AVG 0.297908 MAX 0.323063 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: TIME 277.981 LOAD: AVG 0.297908 MAX 0.314284 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: ============== END OF LOAD BALANCING =============== 277.984 LDB: =============== DONE WITH MIGRATION ================ 277.986 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 200.13 166.955 222.119 166.955 212.039 -653.512 222.119 -653.512 427.867 GPRESSURE: 32500 162.881 178.019 254.268 43.4061 282.544 -566.879 -41.9598 -888.639 467.054 PRESSAVG: 32500 -8.28579 26.9795 32.812 26.9795 -15.0185 -29.5298 32.812 -29.5298 -0.316486 GPRESSAVG: 32500 -9.13496 26.3832 33.8711 27.2422 -13.3826 -27.195 33.9414 -30.3407 -2.47514 TIMING: 32500 CPU: 279.294, 0.00843634/step Wall: 279.294, 0.00843634/step, 0.158181 hours remaining, 3760.464844 MB of memory in use. ENERGY: 32500 1852.5811 10358.5016 6879.6180 86.0171 -67546.2578 -585.6095 0.0000 0.0000 21879.9951 -27075.1544 309.2494 -48955.1495 -26927.7049 311.2346 280.0118 304.1596 311604.1394 -7.8736 -8.3309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -211.148 288.289 -80.8733 288.289 44.848 17.3113 -80.8733 17.3113 179.589 GPRESSURE: 33000 -268.912 235.998 -91.4987 268.692 74.6563 19.7885 4.17082 164.278 168.523 PRESSAVG: 33000 3.89517 20.1514 15.8759 20.1514 12.1208 16.6721 15.8759 16.6721 5.94163 GPRESSAVG: 33000 2.54745 19.1218 13.5857 22.0004 11.6487 16.2701 14.757 15.4608 5.29041 TIMING: 33000 CPU: 283.496, 0.00840415/step Wall: 283.496, 0.00840415/step, 0.156411 hours remaining, 3760.464844 MB of memory in use. ENERGY: 33000 1879.4704 10364.5539 6895.2073 86.6108 -67460.4685 -683.1100 0.0000 0.0000 21784.9496 -27132.7865 307.9060 -48917.7361 -27117.5034 312.0011 4.4295 -8.5774 312795.8933 7.3192 6.4955 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 -305.164 579.841 0.672546 579.841 -548.601 -187.523 0.672546 -187.523 63.2754 GPRESSURE: 33500 -463.228 547.801 -88.7161 497.267 -532.538 -233.713 26.4392 -145.025 211.536 PRESSAVG: 33500 -2.41316 -13.9425 30.2414 -13.9425 -11.1408 37.5914 30.2414 37.5914 3.63556 GPRESSAVG: 33500 -2.25031 -12.138 30.7302 -14.5981 -10.147 37.8792 29.2028 38.0049 4.25461 TIMING: 33500 CPU: 287.683, 0.00837395/step Wall: 287.683, 0.00837395/step, 0.154686 hours remaining, 3760.464844 MB of memory in use. ENERGY: 33500 1877.6730 10421.2510 6932.1594 78.5139 -67925.2113 -512.5984 0.0000 0.0000 21917.2318 -27210.9806 309.7757 -49128.2123 -27158.9662 311.2774 -263.4963 -261.4098 311926.8718 -3.3061 -2.7142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 291.073 LDB: ============== END OF LOAD BALANCING =============== 291.073 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 291.075 LDB: ============= START OF LOAD BALANCING ============== 291.415 LDB: Largest compute 134 load 0.037480 is 12.5% of average load 0.298936 LDB: Average compute 0.010214 is 3.4% of average load 0.298936 LDB: TIME 291.417 LOAD: AVG 0.298936 MAX 0.326978 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.46 MB LDB: TIME 291.42 LOAD: AVG 0.298936 MAX 0.326978 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: TIME 291.424 LOAD: AVG 0.298936 MAX 0.315347 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: ============== END OF LOAD BALANCING =============== 291.426 LDB: =============== DONE WITH MIGRATION ================ 291.428 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 -339.336 34.512 109.436 34.512 132.571 -198.886 109.436 -198.886 -120.477 GPRESSURE: 34000 -344.981 -90.0139 121.428 114.055 194.778 -286.58 26.9553 -56.2841 -199.429 PRESSAVG: 34000 -19.8142 53.2005 -25.3565 53.2005 13.1063 16.4804 -25.3565 16.4804 6.01341 GPRESSAVG: 34000 -16.2631 52.8608 -23.6192 51.3687 13.985 17.3916 -28.5581 15.3866 4.60778 TIMING: 34000 CPU: 291.922, 0.00847841/step Wall: 291.922, 0.00847841/step, 0.155437 hours remaining, 3760.464844 MB of memory in use. ENERGY: 34000 1903.6824 10309.7723 6859.1412 83.8556 -67757.1845 -579.3652 0.0000 0.0000 21693.5216 -27486.5766 306.6138 -49180.0982 -27464.9272 310.0356 -109.0807 -116.5440 312079.3805 -0.2315 0.7766 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 -15.8836 65.3631 -194.836 65.3631 21.8898 215.524 -194.836 215.524 -210.964 GPRESSURE: 34500 -44.7784 33.0624 -140.112 52.4533 224.553 443.289 -68.0748 61.71 -252.607 PRESSAVG: 34500 -4.66175 83.6213 -3.80444 83.6213 2.72005 20.0567 -3.80444 20.0567 -10.1614 GPRESSAVG: 34500 -4.26556 85.6161 -3.47492 81.9305 3.69563 21.2095 -6.34014 22.5907 -7.44255 TIMING: 34500 CPU: 296.184, 0.00852283/step Wall: 296.184, 0.00852283/step, 0.155068 hours remaining, 3760.464844 MB of memory in use. ENERGY: 34500 1932.7356 10385.4016 6910.1818 87.0162 -67882.9371 -553.7213 0.0000 0.0000 22023.4232 -27097.8999 311.2766 -49121.3231 -26905.6484 309.7475 -68.3191 -24.2773 310085.4065 -4.0344 -2.6708 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 894.74 -129.819 -36.946 -129.819 525.27 -22.7363 -36.946 -22.7363 545.777 GPRESSURE: 35000 784.576 -180.36 -141.628 53.0976 670.208 102.444 -42.9977 63.5936 569.861 PRESSAVG: 35000 -2.39953 -6.9996 40.508 -6.9996 -9.83631 3.35476 40.508 3.35476 4.98822 GPRESSAVG: 35000 -2.29783 -8.05362 38.8719 -6.35758 -9.27992 3.20828 40.3869 3.00125 3.81852 TIMING: 35000 CPU: 300.458, 0.00854902/step Wall: 300.458, 0.00854902/step, 0.154357 hours remaining, 3760.464844 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 1823.5398 10229.1967 6855.1263 79.2547 -67899.1001 -516.7669 0.0000 0.0000 22031.7352 -27397.0142 311.3940 -49428.7495 -27186.2680 310.5286 655.2623 674.8817 309492.2287 -2.4159 -2.5864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 304.733 LDB: ============== END OF LOAD BALANCING =============== 304.734 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 304.735 LDB: ============= START OF LOAD BALANCING ============== 305.078 LDB: Largest compute 282 load 0.036579 is 12.2% of average load 0.299607 LDB: Average compute 0.010249 is 3.4% of average load 0.299607 LDB: TIME 305.081 LOAD: AVG 0.299607 MAX 0.327957 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.46 MB LDB: TIME 305.083 LOAD: AVG 0.299607 MAX 0.327957 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: TIME 305.087 LOAD: AVG 0.299607 MAX 0.316002 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3760.46 MB LDB: ============== END OF LOAD BALANCING =============== 305.09 LDB: =============== DONE WITH MIGRATION ================ 305.092 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 -399.435 -74.3369 -16.6128 -74.3369 427.718 409.428 -16.6128 409.428 954.053 GPRESSURE: 35500 -324.282 166.416 96.4791 -76.7161 354.751 379.783 168.13 369.185 1008.39 PRESSAVG: 35500 -13.4094 11.485 -3.96185 11.485 2.17331 27.1218 -3.96185 27.1218 -3.81188 GPRESSAVG: 35500 -14.5792 10.2278 -5.90962 13.1462 0.127553 29.163 -3.95159 25.428 -2.8791 TIMING: 35500 CPU: 304.743, 0.00856956/step Wall: 304.743, 0.00856956/step, 0.153538 hours remaining, 3760.464844 MB of memory in use. ENERGY: 35500 1828.1390 10304.7968 6908.6154 83.1398 -67658.1247 -676.2520 0.0000 0.0000 22221.2497 -26988.4360 314.0726 -49209.6857 -26725.0251 309.2107 327.4452 346.2875 309575.7080 -5.0160 -5.7769 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 -186.207 600.766 224.307 600.766 678.757 418.01 224.307 418.01 955.308 GPRESSURE: 36000 1.54566 557.832 153.491 683.23 717.687 340.888 442.005 465.848 802.187 PRESSAVG: 36000 -6.03751 11.255 17.1947 11.255 4.13819 21.4378 17.1947 21.4378 -5.51272 GPRESSAVG: 36000 -7.07194 13.2579 17.4022 12.0339 2.64835 20.78 15.7697 22.5605 -6.0187 TIMING: 36000 CPU: 308.972, 0.00845742/step Wall: 308.972, 0.00845742/step, 0.150354 hours remaining, 3760.464844 MB of memory in use. ENERGY: 36000 1866.2382 10337.9141 6940.9479 84.4598 -67758.7456 -562.7558 0.0000 0.0000 21963.4292 -27128.5122 310.4286 -49091.9414 -26935.2929 311.5361 482.6193 507.1399 312001.3110 -2.4707 -3.4808 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 196.469 -65.4268 59.0457 -65.4268 -449.098 87.3854 59.0457 87.3854 -194.381 GPRESSURE: 36500 152.503 -164.011 40.8835 -45.8908 -388.705 90.8338 -84.5331 -41.9848 -153.167 PRESSAVG: 36500 -8.98806 16.8876 1.56307 16.8876 6.4625 -11.7447 1.56307 -11.7447 0.688381 GPRESSAVG: 36500 -8.16414 18.2605 0.875028 18.5349 5.23508 -13.1101 -1.23124 -12.1074 1.94537 TIMING: 36500 CPU: 313.174, 0.00840408/step Wall: 313.174, 0.00840408/step, 0.148239 hours remaining, 3760.464844 MB of memory in use. ENERGY: 36500 1930.6759 10288.5003 6871.4247 84.1040 -67710.2006 -551.3928 0.0000 0.0000 22050.2343 -27036.6543 311.6555 -49086.8886 -26803.8675 310.4253 -149.0036 -129.7894 312327.1220 -0.6124 -0.3279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 318.245 LDB: ============== END OF LOAD BALANCING =============== 318.245 LDB: =============== DONE WITH MIGRATION ================ 318.246 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 318.583 LDB: Largest compute 150 load 0.037402 is 12.6% of average load 0.296849 LDB: Average compute 0.010198 is 3.4% of average load 0.296849 LDB: TIME 318.586 LOAD: AVG 0.296849 MAX 0.322904 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.46 MB LDB: TIME 318.588 LOAD: AVG 0.296849 MAX 0.322904 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3760.46 MB LDB: TIME 318.591 LOAD: AVG 0.296849 MAX 0.312941 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3760.46 MB LDB: ============== END OF LOAD BALANCING =============== 318.593 LDB: =============== DONE WITH MIGRATION ================ 318.595 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 -1188.84 273.073 207.079 273.073 -125.287 -334.402 207.079 -334.402 -989.511 GPRESSURE: 37000 -1131.34 266.49 165.242 68.4888 33.3357 -153.164 117.047 -419.155 -1067.27 PRESSAVG: 37000 3.38114 -5.72432 22.8431 -5.72432 -12.3661 -38.2433 22.8431 -38.2433 11.6787 GPRESSAVG: 37000 1.90989 -2.98506 24.8714 -7.19486 -11.42 -39.3779 22.8438 -37.8911 11.0373 TIMING: 37000 CPU: 317.399, 0.00845001/step Wall: 317.399, 0.00845001/step, 0.147875 hours remaining, 3760.464844 MB of memory in use. ENERGY: 37000 1868.2538 10371.4338 6868.3389 102.2167 -67693.7456 -590.5154 0.0000 0.0000 22085.3761 -26988.6418 312.1522 -49074.0179 -26717.7362 310.7446 -767.8784 -721.7584 312241.2606 0.8979 0.5091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 106.907 27.2187 -193.727 27.2187 -279.951 96.0077 -193.727 96.0077 -737.448 GPRESSURE: 37500 104.688 -65.004 -213.127 1.74443 -208.749 86.9501 -237.415 180.193 -714.755 PRESSAVG: 37500 9.85082 3.44561 4.79778 3.44561 -0.0994138 -108.857 4.79778 -108.857 13.5275 GPRESSAVG: 37500 10.5617 3.29925 2.61812 3.08165 0.740754 -109.22 6.15387 -109.774 13.9625 TIMING: 37500 CPU: 321.61, 0.00842218/step Wall: 321.61, 0.00842218/step, 0.146218 hours remaining, 3760.464844 MB of memory in use. ENERGY: 37500 1850.8683 10366.9918 6882.4233 74.4264 -67563.6681 -712.0348 0.0000 0.0000 21804.9373 -27296.0557 308.1885 -49100.9930 -27203.3296 311.7945 -303.4974 -272.9388 311483.6965 7.7596 8.4217 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 114.878 -414.254 -169.773 -414.254 480.608 -287.623 -169.773 -287.623 1225.9 GPRESSURE: 38000 123.537 -412.984 -348.407 -399.912 584.589 -283.207 -87.2237 -342.935 1187.91 PRESSAVG: 38000 7.38106 -1.1831 -44.4373 -1.1831 6.52109 -38.6833 -44.4373 -38.6833 -10.8625 GPRESSAVG: 38000 9.00769 -1.4457 -44.4762 0.257888 4.76148 -37.9562 -45.0574 -39.8896 -10.6446 TIMING: 38000 CPU: 325.839, 0.0084585/step Wall: 325.839, 0.0084585/step, 0.145674 hours remaining, 3760.464844 MB of memory in use. ENERGY: 38000 1810.5800 10322.7630 6908.4749 75.1055 -68021.1329 -465.6500 0.0000 0.0000 21975.0278 -27394.8317 310.5925 -49369.8594 -27298.7133 310.5799 607.1281 632.0108 310256.0116 1.0132 1.0415 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 115.579 241.828 74.7098 241.828 200.165 -4.80348 74.7098 -4.80348 488.724 GPRESSURE: 38500 213.783 87.0947 9.78439 387.361 55.431 43.8187 -101.348 108.887 567.072 PRESSAVG: 38500 9.23253 -31.6987 -17.6109 -31.6987 -0.167043 -72.025 -17.6109 -72.025 -9.32564 GPRESSAVG: 38500 7.4756 -29.2883 -15.8366 -32.3472 -0.852357 -72.5127 -17.9419 -73.1936 -8.2277 TIMING: 38500 CPU: 330.059, 0.00844075/step Wall: 330.059, 0.00844075/step, 0.144196 hours remaining, 3760.464844 MB of memory in use. ENERGY: 38500 1820.0389 10289.4542 6924.4578 83.1196 -67752.6408 -738.7789 0.0000 0.0000 21825.0107 -27549.3385 308.4722 -49374.3492 -27511.9420 309.7923 268.1562 278.7620 309797.8038 -0.0867 -0.5348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 331.775 LDB: ============== END OF LOAD BALANCING =============== 331.775 LDB: =============== DONE WITH MIGRATION ================ 331.776 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 332.115 LDB: Largest compute 3238 load 0.037019 is 12.4% of average load 0.298988 LDB: Average compute 0.010271 is 3.4% of average load 0.298988 LDB: TIME 332.118 LOAD: AVG 0.298988 MAX 0.327536 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.46 MB LDB: TIME 332.12 LOAD: AVG 0.298988 MAX 0.327536 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3760.46 MB LDB: TIME 332.124 LOAD: AVG 0.298988 MAX 0.315147 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3760.46 MB LDB: ============== END OF LOAD BALANCING =============== 332.127 LDB: =============== DONE WITH MIGRATION ================ 332.129 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 516.275 61.3179 -185.349 61.3179 -387.816 140.206 -185.349 140.206 -159.681 GPRESSURE: 39000 391.775 124.954 56.2507 -52.9726 -254.953 259.406 -178.055 113.4 -96.128 PRESSAVG: 39000 10.9012 7.21164 -20.5288 7.21164 -6.18826 22.282 -20.5288 22.282 -3.00306 GPRESSAVG: 39000 10.6559 5.29159 -20.4382 6.56089 -7.58031 22.6026 -20.3732 22.184 -2.57954 TIMING: 39000 CPU: 334.328, 0.00853805/step Wall: 334.328, 0.00853805/step, 0.144673 hours remaining, 3760.464844 MB of memory in use. ENERGY: 39000 1854.6433 10351.5163 6903.2714 72.8571 -67804.1474 -629.1805 0.0000 0.0000 21774.7700 -27476.2698 307.7621 -49251.0397 -27293.1659 308.6989 -10.4072 13.5645 311235.5246 0.5699 0.1653 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 -855.406 57.3263 99.3915 57.3263 -198.058 642.907 99.3915 642.907 -369.227 GPRESSURE: 39500 -633.012 85.5619 236.929 45.2438 -277.147 504.766 137.544 497.599 -426.415 PRESSAVG: 39500 9.17376 7.96273 -14.2921 7.96273 8.02419 36.5157 -14.2921 36.5157 11.89 GPRESSAVG: 39500 9.9949 5.95285 -14.0451 8.23059 7.99231 35.9232 -12.5285 34.4374 13.6245 TIMING: 39500 CPU: 338.612, 0.00856649/step Wall: 338.612, 0.00856649/step, 0.143965 hours remaining, 3760.464844 MB of memory in use. ENERGY: 39500 1825.6169 10300.7279 6855.3863 80.3905 -67698.9545 -574.2791 0.0000 0.0000 22113.8136 -27097.2983 312.5541 -49211.1119 -26882.6971 310.1169 -474.2304 -445.5248 312251.0115 9.6960 10.5372 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 -554.443 128.795 199.784 128.795 -421.673 -230.525 199.784 -230.525 52.6613 GPRESSURE: 40000 -470.994 98.9707 181.943 60.7178 -415.222 -160.987 6.24906 3.54237 27.9279 PRESSAVG: 40000 4.92163 0.278124 25.0057 0.278124 -3.87502 5.9508 25.0057 5.9508 -2.02313 GPRESSAVG: 40000 7.11381 -1.04877 26.2922 2.03992 -6.49269 6.78321 22.2977 8.19295 -4.57789 TIMING: 40000 CPU: 342.861, 0.00849973/step Wall: 342.861, 0.00849973/step, 0.141662 hours remaining, 3760.464844 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 1796.4440 10358.9381 6864.9852 69.4469 -67882.3029 -638.0078 0.0000 0.0000 21945.0609 -27485.4355 310.1690 -49430.4964 -27367.3306 310.5127 -307.8182 -286.0959 311646.2809 -0.3255 -1.3189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 345.43 LDB: ============== END OF LOAD BALANCING =============== 345.43 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 345.432 LDB: ============= START OF LOAD BALANCING ============== 345.775 LDB: Largest compute 128 load 0.036407 is 12.2% of average load 0.298645 LDB: Average compute 0.010209 is 3.4% of average load 0.298645 LDB: TIME 345.777 LOAD: AVG 0.298645 MAX 0.336051 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.46 MB LDB: TIME 345.78 LOAD: AVG 0.298645 MAX 0.336051 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3760.46 MB LDB: TIME 345.786 LOAD: AVG 0.298645 MAX 0.315 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: ============== END OF LOAD BALANCING =============== 345.788 LDB: =============== DONE WITH MIGRATION ================ 345.791 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 28.7939 308.737 -89.4864 308.737 -135.22 373.889 -89.4864 373.889 -274.265 GPRESSURE: 40500 27.8254 233.448 -99.7785 154.415 -33.8826 295.31 -119.025 561.352 -254.315 PRESSAVG: 40500 -3.18577 12.3538 39.0052 12.3538 6.43579 10.569 39.0052 10.569 -1.69107 GPRESSAVG: 40500 -2.75246 13.5895 40.1671 11.4301 8.09887 11.3749 39.9662 10.7249 -1.52957 TIMING: 40500 CPU: 347.15, 0.00857808/step Wall: 347.15, 0.00857808/step, 0.141777 hours remaining, 3760.464844 MB of memory in use. ENERGY: 40500 1935.8571 10373.1800 6869.4953 84.8114 -67705.6690 -848.5236 0.0000 0.0000 21926.7622 -27364.0867 309.9104 -49290.8489 -27111.0804 310.1475 -126.8971 -86.7906 309264.3014 0.5196 1.2723 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 313.988 24.6004 45.8827 24.6004 664.598 -108.421 45.8827 -108.421 607.832 GPRESSURE: 41000 434.332 92.242 40.3694 55.6772 469.407 -217.806 156.703 -0.458636 735.492 PRESSAVG: 41000 15.6344 -13.9651 23.3785 -13.9651 -9.09639 11.7945 23.3785 11.7945 6.44686 GPRESSAVG: 41000 13.8322 -16.5334 21.6574 -13.523 -9.29758 10.9418 24.3525 12.7301 6.21496 TIMING: 41000 CPU: 351.39, 0.00847918/step Wall: 351.39, 0.00847918/step, 0.138964 hours remaining, 3760.464844 MB of memory in use. ENERGY: 41000 1854.2991 10359.8533 6903.7766 88.4194 -68005.2012 -598.3526 0.0000 0.0000 21892.4488 -27504.7567 309.4254 -49397.2055 -27378.1232 309.8436 528.8062 546.4103 309403.2725 4.3283 3.5832 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 -74.4632 -84.1567 6.97742 -84.1567 164.033 -197.295 6.97742 -197.295 675.807 GPRESSURE: 41500 -87.0209 29.2485 -115.941 -83.3282 162.133 -181.376 98.7759 -204.196 660.995 PRESSAVG: 41500 -11.4873 -49.2568 -1.47093 -49.2568 2.45089 -13.586 -1.47093 -13.586 9.49783 GPRESSAVG: 41500 -10.1554 -46.4464 -0.288823 -48.7383 2.02321 -14.3599 -0.891325 -14.4608 9.51956 TIMING: 41500 CPU: 355.627, 0.00847454/step Wall: 355.627, 0.00847454/step, 0.137711 hours remaining, 3760.464844 MB of memory in use. ENERGY: 41500 1856.9047 10346.4555 6824.1829 82.7454 -67852.7619 -723.8228 0.0000 0.0000 22005.2228 -27461.0734 311.0193 -49466.2962 -27211.7963 309.3719 255.1257 245.3688 310865.7889 0.1538 0.4625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 359.027 LDB: ============== END OF LOAD BALANCING =============== 359.027 LDB: =============== DONE WITH MIGRATION ================ 359.028 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 359.37 LDB: Largest compute 134 load 0.039229 is 13.2% of average load 0.298230 LDB: Average compute 0.010236 is 3.4% of average load 0.298230 LDB: TIME 359.372 LOAD: AVG 0.29823 MAX 0.334006 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.46 MB LDB: TIME 359.375 LOAD: AVG 0.29823 MAX 0.334006 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: TIME 359.379 LOAD: AVG 0.29823 MAX 0.314536 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: ============== END OF LOAD BALANCING =============== 359.381 LDB: =============== DONE WITH MIGRATION ================ 359.383 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 464.332 -137.148 59.8324 -137.148 344.794 -0.888851 59.8324 -0.888851 -198.638 GPRESSURE: 42000 664.256 -133.83 -31.4353 -263.949 221.592 19.198 64.5391 -93.7623 -236.409 PRESSAVG: 42000 1.41301 -28.2664 -3.23992 -28.2664 -6.84025 32.5321 -3.23992 32.5321 1.14994 GPRESSAVG: 42000 2.92456 -28.3354 -4.16808 -25.8708 -8.48937 32.5616 -4.38987 32.9992 -0.313289 TIMING: 42000 CPU: 359.876, 0.0084979/step Wall: 359.876, 0.0084979/step, 0.136911 hours remaining, 3760.464844 MB of memory in use. ENERGY: 42000 1891.4052 10377.7163 6863.6700 83.3383 -67927.6716 -616.1984 0.0000 0.0000 22023.3145 -27304.4257 311.2750 -49327.7402 -27103.2703 310.1035 203.4964 216.4796 311695.0240 -1.4258 -1.9594 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 1023.33 -365.16 428.618 -365.16 339.901 65.3154 428.618 65.3154 614.374 GPRESSURE: 42500 817.639 -344.718 407.269 -190.302 579.719 245.641 347.601 11.8856 590.104 PRESSAVG: 42500 1.70443 33.9475 39.4452 33.9475 -3.84526 23.4209 39.4452 23.4209 -0.616939 GPRESSAVG: 42500 2.45476 33.1951 38.3651 32.8544 -2.20356 23.0993 38.7316 26.4784 -0.875504 TIMING: 42500 CPU: 364.134, 0.00851564/step Wall: 364.134, 0.00851564/step, 0.136014 hours remaining, 3760.464844 MB of memory in use. ENERGY: 42500 1850.7750 10377.4462 6850.8753 88.9478 -67914.1153 -495.9327 0.0000 0.0000 22008.5944 -27233.4094 311.0670 -49242.0038 -27052.8975 311.2916 659.2028 662.4872 309693.8625 -0.9193 -0.2081 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 508.331 234.97 139.562 234.97 369.883 -162.281 139.562 -162.281 886.856 GPRESSURE: 43000 486.435 208.409 45.6223 77.6873 413.147 -18.6781 -20.1375 -72.5603 977.206 PRESSAVG: 43000 9.26347 3.84915 -10.9019 3.84915 -9.02855 38.0999 -10.9019 38.0999 -12.5329 GPRESSAVG: 43000 11.6894 3.99823 -10.7727 3.61248 -11.0757 39.6021 -12.0825 39.3397 -11.0017 TIMING: 43000 CPU: 368.373, 0.00847872/step Wall: 368.373, 0.00847872/step, 0.134246 hours remaining, 3760.464844 MB of memory in use. ENERGY: 43000 1869.3179 10271.2422 6848.2742 90.7853 -68131.5351 -473.6344 0.0000 0.0000 21984.1349 -27541.4150 310.7213 -49525.5499 -27349.8564 310.5615 588.3567 625.5961 309029.3234 -4.0993 -3.4627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 372.624 LDB: ============== END OF LOAD BALANCING =============== 372.624 LDB: =============== DONE WITH MIGRATION ================ 372.625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 372.964 LDB: Largest compute 134 load 0.037060 is 12.4% of average load 0.298918 LDB: Average compute 0.010223 is 3.4% of average load 0.298918 LDB: TIME 372.967 LOAD: AVG 0.298918 MAX 0.327516 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.46 MB LDB: TIME 372.969 LOAD: AVG 0.298918 MAX 0.327516 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: TIME 372.973 LOAD: AVG 0.298918 MAX 0.315311 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3760.46 MB LDB: ============== END OF LOAD BALANCING =============== 372.976 LDB: =============== DONE WITH MIGRATION ================ 372.978 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 238.622 -113.909 -136.004 -113.909 -257.124 22.0615 -136.004 22.0615 442.662 GPRESSURE: 43500 253.62 -254.985 50.8189 -244.489 -199.5 234.217 -208.587 -179.913 464.92 PRESSAVG: 43500 -1.17402 -22.6515 58.419 -22.6515 -14.8606 -12.6241 58.419 -12.6241 -15.6032 GPRESSAVG: 43500 -1.29685 -22.1155 58.3534 -22.4082 -12.1934 -13.3046 56.792 -14.282 -15.1894 TIMING: 43500 CPU: 372.63, 0.00851326/step Wall: 372.63, 0.00851326/step, 0.133611 hours remaining, 3766.464844 MB of memory in use. ENERGY: 43500 1899.4959 10364.7253 6846.1033 83.7947 -67691.0465 -539.5417 0.0000 0.0000 21776.6818 -27259.7873 307.7891 -49036.4691 -27109.1120 310.0178 141.3865 173.0135 311338.1961 -10.5459 -9.5599 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 -745.618 31.1103 137.428 31.1103 186.461 -25.592 137.428 -25.592 -26.4056 GPRESSURE: 44000 -713.436 -83.1829 185.989 -100.927 104.299 18.2456 83.5639 20.3727 -5.49668 PRESSAVG: 44000 2.70314 5.4925 15.2995 5.4925 -10.3911 -27.0347 15.2995 -27.0347 -7.87803 GPRESSAVG: 44000 2.40252 4.60068 13.0229 4.98225 -9.22154 -27.2972 16.1218 -28.2043 -7.12253 TIMING: 44000 CPU: 376.895, 0.00852915/step Wall: 376.895, 0.00852915/step, 0.132676 hours remaining, 3766.464844 MB of memory in use. ENERGY: 44000 1818.1302 10382.8992 6784.1833 82.8704 -67318.5533 -865.6799 0.0000 0.0000 22060.7289 -27055.4214 311.8038 -49116.1502 -26887.0391 310.8877 -195.1874 -204.8779 309878.4716 -5.1887 -4.6472 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 662.162 110.869 -297.696 110.869 -468.821 213.3 -297.696 213.3 -366.571 GPRESSURE: 44500 561.493 -82.5424 -297.52 -91.9925 -424.486 368.836 -220.82 394.08 -230.967 PRESSAVG: 44500 1.30876 -1.66555 17.6654 -1.66555 5.46896 -37.3796 17.6654 -37.3796 -3.04765 GPRESSAVG: 44500 2.99902 1.61884 20.0677 -1.03486 4.00132 -35.3979 16.1034 -40.4557 -2.71745 TIMING: 44500 CPU: 381.192, 0.00859389/step Wall: 381.192, 0.00859389/step, 0.132489 hours remaining, 3766.464844 MB of memory in use. ENERGY: 44500 1841.4788 10334.2476 6896.9659 90.7205 -67735.1880 -738.6114 0.0000 0.0000 22090.1577 -27220.2290 312.2198 -49310.3867 -27003.5082 311.1269 -57.7435 -31.3200 310323.8940 1.2434 1.4276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 386.296 LDB: ============== END OF LOAD BALANCING =============== 386.297 LDB: =============== DONE WITH MIGRATION ================ 386.298 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 386.639 LDB: Largest compute 3239 load 0.039050 is 13.0% of average load 0.299476 LDB: Average compute 0.010238 is 3.4% of average load 0.299476 LDB: TIME 386.641 LOAD: AVG 0.299476 MAX 0.325047 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.46 MB LDB: TIME 386.644 LOAD: AVG 0.299476 MAX 0.325047 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3766.46 MB LDB: TIME 386.648 LOAD: AVG 0.299476 MAX 0.315706 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3766.46 MB LDB: ============== END OF LOAD BALANCING =============== 386.65 LDB: =============== DONE WITH MIGRATION ================ 386.652 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 235.783 -171.162 -198.955 -171.162 -396.349 -86.7216 -198.955 -86.7216 837.248 GPRESSURE: 45000 141.754 -183.626 -256.087 -427.139 -384.972 -66.052 -78.7467 -146.789 884.894 PRESSAVG: 45000 -7.74906 14.6812 -8.8379 14.6812 6.4292 14.7332 -8.8379 14.7332 -1.14651 GPRESSAVG: 45000 -7.02236 14.9159 -9.17451 15.1558 5.94924 13.7193 -9.59006 13.5279 -2.3261 TIMING: 45000 CPU: 385.459, 0.00853418/step Wall: 385.459, 0.00853418/step, 0.130383 hours remaining, 3766.464844 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 1840.0521 10365.6232 6892.1810 88.7528 -67809.9326 -514.0076 0.0000 0.0000 21870.9563 -27266.3748 309.1216 -49137.3311 -27181.3938 312.0624 225.5607 213.8921 310954.9638 -0.8221 -1.1331 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 -158.434 7.48059 -23.9099 7.48059 597.319 -52.8477 -23.9099 -52.8477 -237.972 GPRESSURE: 45500 -80.9008 -102.797 -16.8543 -1.65339 537.957 -51.2033 25.3497 14.5853 -232.159 PRESSAVG: 45500 -8.50631 -8.69969 -1.37603 -8.69969 0.214236 16.955 -1.37603 16.955 4.96256 GPRESSAVG: 45500 -8.80581 -9.2879 -1.29942 -10.8168 -0.566147 15.3409 -0.579709 17.1309 5.88403 TIMING: 45500 CPU: 389.687, 0.00845635/step Wall: 389.687, 0.00845635/step, 0.12802 hours remaining, 3772.464844 MB of memory in use. ENERGY: 45500 1868.6187 10417.0495 6883.3088 84.7995 -67870.3234 -663.5265 0.0000 0.0000 21929.2712 -27350.8021 309.9458 -49280.0733 -27184.0196 310.4891 66.9708 74.9658 310309.7631 -1.1098 -1.1626 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 252.783 -91.5143 -79.4013 -91.5143 559.932 -76.1709 -79.4013 -76.1709 610.988 GPRESSURE: 46000 269.153 -28.9135 -1.54765 8.21714 618.956 -122.495 57.4711 -96.5529 680.712 PRESSAVG: 46000 -4.51353 -52.1638 -14.805 -52.1638 -13.6613 -3.79792 -14.805 -3.79792 1.57554 GPRESSAVG: 46000 -4.6792 -52.5778 -16.7962 -52.0116 -12.8797 -4.18733 -15.8853 -3.23049 0.393184 TIMING: 46000 CPU: 393.931, 0.00848815/step Wall: 393.931, 0.00848815/step, 0.127322 hours remaining, 3772.464844 MB of memory in use. ENERGY: 46000 1802.4674 10326.4035 6877.2441 79.2860 -67683.6484 -715.7621 0.0000 0.0000 22023.0765 -27290.9329 311.2717 -49314.0094 -27122.5149 310.3976 474.5680 522.9405 310881.1103 -5.5331 -5.7219 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 -790.427 95.6063 577.933 95.6063 -735.259 226.255 577.933 226.255 -632.092 GPRESSURE: 46500 -709.328 272.777 454.467 -41.4055 -722.431 239.399 659.787 259.735 -675.106 PRESSAVG: 46500 -7.25991 17.1953 -22.208 17.1953 -6.24418 6.64288 -22.208 6.64288 7.02607 GPRESSAVG: 46500 -5.86759 17.3045 -21.7469 17.3696 -5.93061 7.50644 -23.9026 6.82348 5.36443 TIMING: 46500 CPU: 398.182, 0.00850164/step Wall: 398.182, 0.00850164/step, 0.126344 hours remaining, 3778.464844 MB of memory in use. ENERGY: 46500 1881.1620 10507.7043 6883.7367 79.0309 -67815.3453 -769.0726 0.0000 0.0000 21977.8813 -27254.9027 310.6329 -49232.7840 -27168.5245 310.5602 -719.2596 -702.2882 311279.6466 -2.1593 -2.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 399.9 LDB: ============== END OF LOAD BALANCING =============== 399.9 LDB: =============== DONE WITH MIGRATION ================ 399.901 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 400.24 LDB: Largest compute 128 load 0.038336 is 12.8% of average load 0.298804 LDB: Average compute 0.010221 is 3.4% of average load 0.298804 LDB: TIME 400.243 LOAD: AVG 0.298804 MAX 0.330514 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.46 MB LDB: TIME 400.245 LOAD: AVG 0.298804 MAX 0.330514 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3778.46 MB LDB: TIME 400.249 LOAD: AVG 0.298804 MAX 0.315149 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3778.46 MB LDB: ============== END OF LOAD BALANCING =============== 400.252 LDB: =============== DONE WITH MIGRATION ================ 400.253 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 -848.41 190.579 -188.251 190.579 -920.985 -70.9717 -188.251 -70.9717 206.049 GPRESSURE: 47000 -738.992 328.779 49.4699 85.4316 -1080.51 81.8889 75.3582 -76.3902 293.501 PRESSAVG: 47000 -12.1173 0.0148402 -10.1093 0.0148402 2.72103 23.1864 -10.1093 23.1864 -2.47644 GPRESSAVG: 47000 -10.9559 0.908452 -10.1977 0.327085 1.02008 24.413 -10.1079 23.2955 -1.88624 TIMING: 47000 CPU: 402.442, 0.0085199/step Wall: 402.442, 0.0085199/step, 0.125432 hours remaining, 3778.464844 MB of memory in use. ENERGY: 47000 1864.9599 10437.8670 6885.6135 95.3837 -67698.2287 -768.7414 0.0000 0.0000 21993.8334 -27189.3126 310.8583 -49183.1461 -26992.4838 310.5976 -521.1156 -508.6677 311513.7673 -3.9576 -3.9407 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 329.212 188.349 -78.6077 188.349 -618.8 209.585 -78.6077 209.585 -757.739 GPRESSURE: 47500 290.809 179.628 -49.7028 163.988 -580.751 164.497 13.1371 242.192 -703.064 PRESSAVG: 47500 10.9628 -46.6482 32.9391 -46.6482 -10.5047 -22.81 32.9391 -22.81 -10.0405 GPRESSAVG: 47500 11.2744 -46.2607 29.6729 -47.36 -10.6154 -23.3342 34.6491 -22.9865 -9.82665 TIMING: 47500 CPU: 406.691, 0.00849772/step Wall: 406.691, 0.00849772/step, 0.123925 hours remaining, 3778.464844 MB of memory in use. ENERGY: 47500 1880.7376 10452.7686 6835.7955 78.7105 -67685.3612 -705.6985 0.0000 0.0000 21950.9618 -27192.0857 310.2524 -49143.0475 -27057.2822 311.2085 -349.1093 -331.0020 311149.6504 -3.1941 -3.0559 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 -248.329 -199.007 -77.9447 -199.007 -212.659 274.654 -77.9447 274.654 -408.093 GPRESSURE: 48000 -231.581 -195.015 -91.7336 -149.283 -127.901 291.589 -148.435 325.768 -440.368 PRESSAVG: 48000 -0.81522 -64.0196 126.171 -64.0196 -10.4051 -35.6471 126.171 -35.6471 10.3983 GPRESSAVG: 48000 -2.46526 -64.8277 126.962 -62.3045 -11.2459 -35.1806 124.658 -34.8352 11.2334 TIMING: 48000 CPU: 410.938, 0.00849569/step Wall: 410.938, 0.00849569/step, 0.122716 hours remaining, 3778.464844 MB of memory in use. ENERGY: 48000 1875.7754 10312.1828 6798.4879 84.2422 -67442.9296 -853.5942 0.0000 0.0000 21904.7694 -27321.0661 309.5995 -49225.8355 -27214.4700 311.0771 -289.6937 -266.6166 311032.6028 -0.2740 -0.8259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 413.495 LDB: ============== END OF LOAD BALANCING =============== 413.495 LDB: =============== DONE WITH MIGRATION ================ 413.496 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 413.832 LDB: Largest compute 134 load 0.039894 is 13.4% of average load 0.298075 LDB: Average compute 0.010228 is 3.4% of average load 0.298075 LDB: TIME 413.835 LOAD: AVG 0.298075 MAX 0.326716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.46 MB LDB: TIME 413.837 LOAD: AVG 0.298075 MAX 0.326716 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3778.46 MB LDB: TIME 413.841 LOAD: AVG 0.298075 MAX 0.31426 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3778.46 MB LDB: ============== END OF LOAD BALANCING =============== 413.844 LDB: =============== DONE WITH MIGRATION ================ 413.846 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 700.919 12.9028 263.864 12.9028 870.472 -293.226 263.864 -293.226 305.836 GPRESSURE: 48500 723.362 -14.4004 261.63 10.2706 921.86 -163.319 304.491 -293.397 356.172 PRESSAVG: 48500 5.85312 -23.6313 69.0665 -23.6313 -1.38991 22.6859 69.0665 22.6859 -11.0724 GPRESSAVG: 48500 6.24985 -21.9163 69.4126 -25.9955 -0.243092 23.2602 69.455 23.4513 -11.5702 TIMING: 48500 CPU: 415.186, 0.00849518/step Wall: 415.186, 0.00849518/step, 0.121528 hours remaining, 3778.464844 MB of memory in use. ENERGY: 48500 1797.5666 10253.9370 6826.6911 83.8004 -67964.8766 -463.1292 0.0000 0.0000 21825.6377 -27640.3731 308.4811 -49466.0108 -27468.8247 308.7042 625.7422 667.1316 309839.7948 -2.2031 -1.8545 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 -434.545 240.203 7.04611 240.203 -490.979 41.0137 7.0461 41.0137 272.211 GPRESSURE: 49000 -441.577 307.178 35.0273 -6.25077 -413.429 227.668 -47.0658 -91.3772 243.221 PRESSAVG: 49000 -15.6499 -46.2981 35.6556 -46.2981 -7.05914 -23.5125 35.6556 -23.5125 -3.66544 GPRESSAVG: 49000 -15.9877 -45.8378 35.3073 -46.2717 -8.49645 -23.9341 36.7945 -22.4284 -5.8992 TIMING: 49000 CPU: 419.43, 0.0084889/step Wall: 419.43, 0.0084889/step, 0.120259 hours remaining, 3778.464844 MB of memory in use. ENERGY: 49000 1854.5620 10249.9988 6845.7576 85.6436 -67854.8618 -648.4364 0.0000 0.0000 21748.7358 -27718.6004 307.3942 -49467.3362 -27624.5901 308.4035 -217.7712 -203.9283 311123.3593 -8.7915 -10.1278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -513.175 -194.537 175.35 -194.537 304.464 19.9712 175.35 19.9712 527.881 GPRESSURE: 49500 -348.288 -148.657 207.78 -218.777 185.292 -30.9289 97.9053 -34.6012 556.219 PRESSAVG: 49500 25.0708 1.43543 37.0244 1.43543 19.8825 -72.6762 37.0244 -72.6762 -1.97257 GPRESSAVG: 49500 23.0718 1.87711 36.9713 2.37529 17.8956 -69.4057 40.2745 -71.1605 -1.90628 TIMING: 49500 CPU: 423.712, 0.00856322/step Wall: 423.712, 0.00856322/step, 0.120123 hours remaining, 3778.464844 MB of memory in use. ENERGY: 49500 1901.3829 10353.4391 6811.0768 83.2670 -67775.4756 -636.6090 0.0000 0.0000 21802.8989 -27460.0200 308.1597 -49262.9189 -27265.1994 308.5842 106.3903 131.0747 310747.0242 14.3269 13.0203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 427.141 LDB: ============== END OF LOAD BALANCING =============== 427.142 LDB: =============== DONE WITH MIGRATION ================ 427.142 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 427.481 LDB: Largest compute 87 load 0.039662 is 13.3% of average load 0.298535 LDB: Average compute 0.010262 is 3.4% of average load 0.298535 LDB: TIME 427.484 LOAD: AVG 0.298535 MAX 0.325646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.46 MB LDB: TIME 427.487 LOAD: AVG 0.298535 MAX 0.325646 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3778.46 MB LDB: TIME 427.491 LOAD: AVG 0.298535 MAX 0.314677 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3778.46 MB LDB: ============== END OF LOAD BALANCING =============== 427.494 LDB: =============== DONE WITH MIGRATION ================ 427.496 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 -475.636 278.962 23.5811 278.962 -625.09 277.131 23.5811 277.131 -901.991 GPRESSURE: 50000 -635.606 300.692 117.302 160.452 -466.696 417.646 -54.3823 238.695 -810.936 PRESSAVG: 50000 14.7603 41.1948 22.2949 41.1948 12.089 8.5997 22.2949 8.5997 7.34457 GPRESSAVG: 50000 14.0183 40.9833 21.5916 41.1288 11.9412 9.75289 20.0417 9.3976 8.35919 TIMING: 50000 CPU: 427.991, 0.00855802/step Wall: 427.991, 0.00855802/step, 0.118861 hours remaining, 3778.464844 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 1905.0356 10343.0980 6899.9077 82.4734 -67755.9316 -759.5730 0.0000 0.0000 22127.7076 -27157.2822 312.7505 -49284.9898 -26935.2069 310.2011 -667.5722 -637.7461 311868.0713 11.3979 11.4396 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 -20.3948 -77.5308 164.243 -77.5308 494.251 -416.826 164.243 -416.826 -339.036 GPRESSURE: 50500 -59.8575 -109.008 -14.7062 -138.551 559.272 -507.097 163.049 -404.306 -374.203 PRESSAVG: 50500 7.63631 12.3979 -63.2129 12.3979 7.18563 -18.3535 -63.2129 -18.3535 6.78051 GPRESSAVG: 50500 6.79212 11.8755 -62.6259 12.3428 6.82537 -18.5473 -60.1729 -18.7476 6.91672 TIMING: 50500 CPU: 432.271, 0.008559/step Wall: 432.271, 0.008559/step, 0.117686 hours remaining, 3784.464844 MB of memory in use. ENERGY: 50500 1909.5729 10401.1755 6844.9055 81.3076 -67538.7292 -661.0015 0.0000 0.0000 22090.6125 -26872.1567 312.2262 -48962.7691 -26796.3904 312.0818 44.9401 41.7371 312102.1767 7.2008 6.8447 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 93.438 49.6655 -93.4044 49.6655 412.602 -227.627 -93.4044 -227.627 266.192 GPRESSURE: 51000 317.737 103.757 -10.3881 -103.206 169.318 -267.214 -95.1263 -250.71 345.234 PRESSAVG: 51000 -6.66785 12.7665 -54.8029 12.7665 -6.98281 -28.4987 -54.8029 -28.4987 6.71233 GPRESSAVG: 51000 -8.61673 12.5278 -54.1851 11.0757 -7.33194 -28.0694 -55.305 -27.2018 9.40203 TIMING: 51000 CPU: 436.526, 0.00851117/step Wall: 436.526, 0.00851117/step, 0.115846 hours remaining, 3784.464844 MB of memory in use. ENERGY: 51000 1836.6214 10306.3208 6876.5956 90.7005 -67632.0607 -640.2775 0.0000 0.0000 22007.4817 -27154.6182 311.0512 -49162.0998 -27018.5455 311.4371 257.4110 277.4299 311237.3902 -2.3128 -2.1822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 440.791 LDB: ============== END OF LOAD BALANCING =============== 440.791 LDB: =============== DONE WITH MIGRATION ================ 440.792 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 441.135 LDB: Largest compute 3109 load 0.040690 is 13.6% of average load 0.298661 LDB: Average compute 0.010246 is 3.4% of average load 0.298661 LDB: TIME 441.138 LOAD: AVG 0.298661 MAX 0.332552 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.46 MB LDB: TIME 441.14 LOAD: AVG 0.298661 MAX 0.332552 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: TIME 441.145 LOAD: AVG 0.298661 MAX 0.314775 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: ============== END OF LOAD BALANCING =============== 441.148 LDB: =============== DONE WITH MIGRATION ================ 441.15 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 -64.0678 -150.725 232.764 -150.725 312.333 340.29 232.764 340.29 -121.252 GPRESSURE: 51500 -39.757 -94.8097 189.15 -245.323 341.728 332.302 179.306 195.368 -180.894 PRESSAVG: 51500 -6.73953 0.975736 40.7258 0.975736 5.87108 -2.00679 40.7258 -2.00679 -2.69716 GPRESSAVG: 51500 -4.5273 3.37594 39.9714 0.422395 5.84697 -3.0154 40.5043 -0.595175 -2.67023 TIMING: 51500 CPU: 440.799, 0.00854509/step Wall: 440.799, 0.00854509/step, 0.115121 hours remaining, 3784.464844 MB of memory in use. ENERGY: 51500 1884.3493 10381.8468 6814.6074 79.4950 -67876.0000 -740.2195 0.0000 0.0000 21804.7708 -27651.1500 308.1862 -49455.9208 -27554.8450 308.8697 42.3378 40.3592 310520.3334 -1.1885 -0.4502 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 217.614 472.163 -57.8399 472.163 771.205 -22.4879 -57.8399 -22.4879 251.355 GPRESSURE: 52000 103.148 329.247 -68.8289 315.679 816.747 21.3902 70.1607 274.86 385.022 PRESSAVG: 52000 -17.3445 1.8187 66.7759 1.8187 1.08367 14.656 66.7759 14.656 4.56156 GPRESSAVG: 52000 -16.7963 0.833316 66.0689 3.66615 1.57023 13.9129 66.6534 14.1384 3.93718 TIMING: 52000 CPU: 445.025, 0.00845161/step Wall: 445.025, 0.00845161/step, 0.112688 hours remaining, 3784.464844 MB of memory in use. ENERGY: 52000 1891.7194 10275.7255 6860.7353 91.2610 -67987.4232 -502.9355 0.0000 0.0000 21764.8043 -27606.1132 307.6213 -49370.9174 -27482.7995 309.1287 413.3913 434.9724 310861.9766 -3.8998 -3.7630 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 132.483 104.834 -174.367 104.834 -631.943 247.352 -174.367 247.352 358.069 GPRESSURE: 52500 244.66 186.489 -209.747 82.1297 -726.788 145.525 3.12384 293.444 330.495 PRESSAVG: 52500 -0.559015 -27.525 -18.1115 -27.525 12.1704 -5.7498 -18.1115 -5.7498 8.08883 GPRESSAVG: 52500 -1.14413 -27.4556 -19.5283 -28.1908 12.8058 -6.8717 -20.0309 -6.41864 6.46875 TIMING: 52500 CPU: 449.272, 0.0084943/step Wall: 449.272, 0.0084943/step, 0.112078 hours remaining, 3784.464844 MB of memory in use. ENERGY: 52500 1817.1292 10320.5977 6905.2976 82.0489 -67722.6140 -767.9602 0.0000 0.0000 21985.1723 -27380.3285 310.7359 -49365.5008 -27179.9271 308.9806 -47.1301 -50.5442 311068.2142 6.5667 6.0435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 454.402 LDB: ============== END OF LOAD BALANCING =============== 454.402 LDB: =============== DONE WITH MIGRATION ================ 454.403 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 454.741 LDB: Largest compute 134 load 0.040352 is 13.6% of average load 0.297146 LDB: Average compute 0.010201 is 3.4% of average load 0.297146 LDB: TIME 454.744 LOAD: AVG 0.297146 MAX 0.324256 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.46 MB LDB: TIME 454.746 LOAD: AVG 0.297146 MAX 0.324256 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: TIME 454.751 LOAD: AVG 0.297146 MAX 0.312818 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: ============== END OF LOAD BALANCING =============== 454.753 LDB: =============== DONE WITH MIGRATION ================ 454.755 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 -44.7241 433.983 -160.319 433.983 -347.234 3.14004 -160.319 3.14004 -272.857 GPRESSURE: 53000 -11.1348 499.322 -75.8716 235.31 -181.571 124.958 -15.9564 41.3154 -354.978 PRESSAVG: 53000 -6.54891 41.2203 34.6197 41.2203 -6.30676 55.2013 34.6197 55.2013 -14.7497 GPRESSAVG: 53000 -6.36949 40.1562 33.1035 39.968 -6.80826 55.7748 36.7503 53.6477 -12.7933 TIMING: 53000 CPU: 453.564, 0.00858544/step Wall: 453.564, 0.00858544/step, 0.112088 hours remaining, 3784.464844 MB of memory in use. ENERGY: 53000 1831.0687 10236.0971 6878.4865 83.1325 -67794.2415 -609.1848 0.0000 0.0000 22039.0550 -27335.5866 311.4975 -49374.6416 -27141.1994 310.4297 -221.6049 -182.5613 313132.7689 -9.2018 -8.6570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 -234.422 -312.602 -205.675 -312.602 698.466 -14.5756 -205.675 -14.5756 286.062 GPRESSURE: 53500 -208.357 -371.251 -256.709 -407.806 627.203 -121.763 -274.764 331.491 410.419 PRESSAVG: 53500 -0.133486 -17.457 3.07856 -17.457 -5.21103 5.98408 3.07856 5.98408 -0.0935448 GPRESSAVG: 53500 1.29478 -15.7963 2.64366 -18.3935 -4.9694 5.68194 3.76552 7.09045 0.120781 TIMING: 53500 CPU: 457.771, 0.0084135/step Wall: 457.771, 0.0084135/step, 0.108674 hours remaining, 3784.464844 MB of memory in use. ENERGY: 53500 1870.6412 10462.2031 6820.7138 80.3557 -67950.1194 -453.5342 0.0000 0.0000 22050.9734 -27118.7664 311.6660 -49169.7398 -26902.3159 310.5778 250.0353 276.4215 311723.1975 -1.8127 -1.1846 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 -45.372 -245.778 272.143 -245.778 -622.135 -85.9831 272.143 -85.9831 266.944 GPRESSURE: 54000 -51.466 -252.876 422.684 -195.399 -556.876 -54.1017 371.403 -106.325 213.783 PRESSAVG: 54000 23.5207 9.94276 -0.546269 9.94276 7.08653 -28.7687 -0.546269 -28.7687 10.4782 GPRESSAVG: 54000 20.2333 8.55031 -0.23309 7.95566 8.29489 -29.5989 1.44987 -26.5263 9.4994 TIMING: 54000 CPU: 462.004, 0.00846577/step Wall: 462.004, 0.00846577/step, 0.108174 hours remaining, 3784.464844 MB of memory in use. ENERGY: 54000 1929.5917 10319.3473 6859.6195 78.0166 -67573.5576 -769.6675 0.0000 0.0000 22000.3444 -27156.3056 310.9504 -49156.6500 -26981.4629 311.1679 -133.5212 -131.5195 311948.1133 13.6951 12.6759 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 727.794 -6.02776 -209.611 -6.02776 -210.032 115.883 -209.611 115.883 874.655 GPRESSURE: 54500 718.604 148.955 -306.232 -46.7458 -50.0884 270.833 -344.58 52.3105 738.901 PRESSAVG: 54500 9.91307 -4.85147 47.5402 -4.85147 -0.89805 -34.4164 47.5402 -34.4164 -2.93088 GPRESSAVG: 54500 9.70384 -7.61594 46.8581 -3.73045 0.136119 -33.8609 46.3882 -34.9767 -4.94492 TIMING: 54500 CPU: 466.263, 0.00851723/step Wall: 466.263, 0.00851723/step, 0.107648 hours remaining, 3784.464844 MB of memory in use. ENERGY: 54500 1839.7472 10293.4403 6838.7456 77.6297 -67954.6227 -552.9836 0.0000 0.0000 21913.4445 -27544.5989 309.7221 -49458.0434 -27448.5658 311.3212 464.1389 469.1389 311148.6600 2.0280 1.6317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 467.978 LDB: ============== END OF LOAD BALANCING =============== 467.978 LDB: =============== DONE WITH MIGRATION ================ 467.979 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 468.32 LDB: Largest compute 134 load 0.037778 is 12.6% of average load 0.298741 LDB: Average compute 0.010224 is 3.4% of average load 0.298741 LDB: TIME 468.323 LOAD: AVG 0.298741 MAX 0.328142 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.46 MB LDB: TIME 468.325 LOAD: AVG 0.298741 MAX 0.328142 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: TIME 468.328 LOAD: AVG 0.298741 MAX 0.314988 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: ============== END OF LOAD BALANCING =============== 468.331 LDB: =============== DONE WITH MIGRATION ================ 468.333 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 -329.808 35.6598 14.6112 35.6598 935.388 321.71 14.6112 321.71 451.075 GPRESSURE: 55000 -239.812 135.025 -106.898 8.85962 728.84 347.285 39.3464 183.105 625.323 PRESSAVG: 55000 6.09587 -20.3755 -22.1682 -20.3755 21.25 0.295289 -22.1682 0.295289 -1.14142 GPRESSAVG: 55000 7.22445 -20.043 -23.2112 -19.1079 20.3007 -0.478632 -22.3602 -0.197456 -0.886339 TIMING: 55000 CPU: 470.509, 0.00849189/step Wall: 470.509, 0.00849189/step, 0.106149 hours remaining, 3784.464844 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 1822.3151 10354.0962 6844.4246 87.0035 -67931.4068 -538.9866 0.0000 0.0000 22099.7704 -27262.7835 312.3556 -49362.5539 -27084.6118 309.8932 352.2180 371.4505 311310.2226 8.7348 8.8796 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 -68.0174 75.8763 -307.716 75.8763 -451.777 -36.1413 -307.716 -36.1413 -390.343 GPRESSURE: 55500 74.2185 -179.968 -213.07 12.9218 -417.169 146.97 -339.464 97.5423 -467.315 PRESSAVG: 55500 22.8524 -74.1488 -25.0658 -74.1488 -11.5856 61.4016 -25.0658 61.4016 7.46896 GPRESSAVG: 55500 22.7655 -74.5318 -23.9196 -72.8308 -11.4548 62.1236 -23.8997 63.8743 8.17939 TIMING: 55500 CPU: 474.727, 0.00843733/step Wall: 474.727, 0.00843733/step, 0.104295 hours remaining, 3784.464844 MB of memory in use. ENERGY: 55500 1841.4790 10470.6524 6834.5952 82.3910 -67836.7355 -567.2869 0.0000 0.0000 22009.6147 -27165.2901 311.0814 -49174.9048 -26918.6104 310.2915 -303.3791 -270.0886 310876.5713 6.2453 6.4967 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 592.594 -90.1296 -186.643 -90.1296 489.476 161.262 -186.643 161.262 -30.7157 GPRESSURE: 56000 494.527 13.4568 -81.2315 -16.2185 500.706 57.9229 -115.495 168.436 147.685 PRESSAVG: 56000 1.34511 -50.7453 5.34428 -50.7453 5.64006 -9.67044 5.34428 -9.67044 -11.253 GPRESSAVG: 56000 0.707283 -48.7417 6.06814 -52.4739 5.99321 -9.55568 5.4433 -9.02103 -10.2305 TIMING: 56000 CPU: 478.999, 0.00854451/step Wall: 478.999, 0.00854451/step, 0.104433 hours remaining, 3784.464844 MB of memory in use. ENERGY: 56000 1838.2682 10235.7194 6853.3226 87.0089 -67737.6757 -540.6178 0.0000 0.0000 21930.0524 -27333.9220 309.9569 -49263.9744 -27146.4355 311.2626 350.4515 380.9725 311497.7362 -1.4226 -1.1767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 481.565 LDB: ============== END OF LOAD BALANCING =============== 481.565 LDB: =============== DONE WITH MIGRATION ================ 481.566 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 481.904 LDB: Largest compute 134 load 0.037540 is 12.6% of average load 0.298111 LDB: Average compute 0.010237 is 3.4% of average load 0.298111 LDB: TIME 481.908 LOAD: AVG 0.298111 MAX 0.324011 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.46 MB LDB: TIME 481.909 LOAD: AVG 0.298111 MAX 0.324011 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: TIME 481.912 LOAD: AVG 0.298111 MAX 0.314211 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: ============== END OF LOAD BALANCING =============== 481.914 LDB: =============== DONE WITH MIGRATION ================ 481.916 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 -226.696 70.9464 -113.501 70.9464 275.914 -208.172 -113.501 -208.172 -10.3162 GPRESSURE: 56500 -216.317 -21.9826 -76.5189 -63.7842 398.665 -278.21 -102.982 117.482 -50.9179 PRESSAVG: 56500 0.0172438 -94.8284 20.7352 -94.8284 4.12703 -0.24628 20.7352 -0.24628 7.70978 GPRESSAVG: 56500 1.35809 -95.0489 20.7052 -95.2373 3.85325 1.87823 20.7449 -1.79066 7.11421 TIMING: 56500 CPU: 483.234, 0.00846936/step Wall: 483.234, 0.00846936/step, 0.102338 hours remaining, 3784.464844 MB of memory in use. ENERGY: 56500 1851.6697 10289.1076 6847.6232 94.8057 -67513.7860 -708.2221 0.0000 0.0000 21952.2701 -27186.5317 310.2709 -49138.8018 -27026.3962 309.9894 12.9672 43.8101 311016.1246 3.9514 4.1085 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 1006.2 -107.316 -34.128 -107.316 715.653 355.874 -34.128 355.874 812.921 GPRESSURE: 57000 990.375 -143.166 -154.993 -119.488 788.784 248.527 -58.0925 310.539 832.885 PRESSAVG: 57000 2.2867 -27.9784 -47.6459 -27.9784 -16.478 -12.6947 -47.6459 -12.6947 11.4014 GPRESSAVG: 57000 2.12328 -27.2706 -47.7894 -29.54 -17.3381 -11.5551 -49.5049 -13.2054 11.7813 TIMING: 57000 CPU: 487.475, 0.00848165/step Wall: 487.475, 0.00848165/step, 0.101309 hours remaining, 3784.464844 MB of memory in use. ENERGY: 57000 1835.0549 10089.7283 6819.4856 77.0775 -67593.9842 -580.4660 0.0000 0.0000 22082.0870 -27271.0169 312.1057 -49353.1039 -27045.7729 309.9095 844.9251 870.6813 310537.6504 -0.9300 -1.1445 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 326.771 -563.188 169.262 -563.188 -168.72 -158.88 169.262 -158.88 614.351 GPRESSURE: 57500 383.453 -392.026 35.4236 -502.063 -124.461 -45.8194 85.0043 -194.409 594.535 PRESSAVG: 57500 -0.811819 -62.0157 -22.5747 -62.0157 -11.7966 37.5114 -22.5747 37.5114 0.937625 GPRESSAVG: 57500 0.0963027 -60.4993 -22.8887 -64.9452 -13.8109 39.4091 -21.3866 39.0646 0.446083 TIMING: 57500 CPU: 491.756, 0.00856167/step Wall: 491.756, 0.00856167/step, 0.101075 hours remaining, 3784.464844 MB of memory in use. ENERGY: 57500 1850.4563 10273.7358 6845.2081 97.0632 -67359.0189 -919.5110 0.0000 0.0000 21718.3554 -27493.7111 306.9648 -49212.0665 -27477.6079 311.5266 257.4673 284.5086 310424.8824 -3.8903 -4.4228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 495.178 LDB: ============== END OF LOAD BALANCING =============== 495.179 LDB: =============== DONE WITH MIGRATION ================ 495.179 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 495.522 LDB: Largest compute 87 load 0.038250 is 12.9% of average load 0.297510 LDB: Average compute 0.010228 is 3.4% of average load 0.297510 LDB: TIME 495.525 LOAD: AVG 0.29751 MAX 0.327123 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.46 MB LDB: TIME 495.527 LOAD: AVG 0.29751 MAX 0.327123 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: TIME 495.53 LOAD: AVG 0.29751 MAX 0.313879 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: ============== END OF LOAD BALANCING =============== 495.533 LDB: =============== DONE WITH MIGRATION ================ 495.535 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 -552.914 -348.773 44.6871 -348.773 142.646 -215.302 44.6871 -215.302 -31.8519 GPRESSURE: 58000 -391.395 -188.106 44.2538 -323.524 189.466 -238.367 -51.726 -242.419 -128.988 PRESSAVG: 58000 0.638388 -68.6766 -48.0226 -68.6766 -1.21206 15.7728 -48.0226 15.7728 18.1195 GPRESSAVG: 58000 2.74236 -68.6165 -49.8171 -69.0697 -1.58179 15.1648 -47.6645 17.0412 19.0774 TIMING: 58000 CPU: 496.04, 0.00856742/step Wall: 496.04, 0.00856742/step, 0.0999533 hours remaining, 3784.464844 MB of memory in use. ENERGY: 58000 1863.5721 10214.3768 6821.0410 83.4503 -67620.4400 -826.7045 0.0000 0.0000 22224.1007 -27240.6037 314.1129 -49464.7044 -26867.5490 309.0764 -147.3731 -110.3054 312116.1116 5.8486 6.7460 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 -190.392 -212.747 -24.4139 -212.747 315.532 247.372 -24.4139 247.372 422.687 GPRESSURE: 58500 -122.244 -258.173 19.7401 -94.1331 274.781 221.192 -164.936 330.412 446.131 PRESSAVG: 58500 13.9843 -13.9148 -28.887 -13.9148 -5.1178 4.40854 -28.887 4.40854 -11.052 GPRESSAVG: 58500 14.9585 -16.3941 -29.9654 -13.7709 -5.67829 3.26209 -27.0232 4.51352 -11.4356 TIMING: 58500 CPU: 500.354, 0.00862988/step Wall: 500.354, 0.00862988/step, 0.0994834 hours remaining, 3784.464844 MB of memory in use. ENERGY: 58500 1891.3513 10411.9042 6861.9963 73.2531 -68125.7864 -516.5654 0.0000 0.0000 22185.6020 -27218.2449 313.5688 -49403.8469 -27023.2457 310.1485 182.6093 199.5560 310436.1834 -0.7285 -0.7185 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 119.915 30.7995 142.011 30.7995 309.478 -157.973 142.011 -157.973 35.4473 GPRESSURE: 59000 217.777 67.2177 103.873 41.6237 259.734 -202.004 302.175 -223.502 86.8605 PRESSAVG: 59000 0.620972 -45.2768 -37.5625 -45.2768 -9.27263 -23.621 -37.5625 -23.621 -1.78153 GPRESSAVG: 59000 3.21265 -44.449 -38.9582 -47.5074 -9.95139 -23.6974 -38.4955 -22.7053 -2.66828 TIMING: 59000 CPU: 504.68, 0.008651/step Wall: 504.68, 0.008651/step, 0.0985253 hours remaining, 3784.464844 MB of memory in use. ENERGY: 59000 1884.3194 10286.5705 6835.9199 76.9910 -67798.4934 -670.2992 0.0000 0.0000 22129.7113 -27255.2804 312.7788 -49384.9918 -26966.5221 310.5352 154.9468 188.1239 311821.3206 -3.4777 -3.1357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 508.98 LDB: ============== END OF LOAD BALANCING =============== 508.98 LDB: =============== DONE WITH MIGRATION ================ 508.981 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 509.327 LDB: Largest compute 134 load 0.039377 is 13.2% of average load 0.298702 LDB: Average compute 0.010245 is 3.4% of average load 0.298702 LDB: TIME 509.329 LOAD: AVG 0.298702 MAX 0.332683 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.46 MB LDB: TIME 509.332 LOAD: AVG 0.298702 MAX 0.332683 PROXIES: TOTAL 1117 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: TIME 509.335 LOAD: AVG 0.298702 MAX 0.314988 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: ============== END OF LOAD BALANCING =============== 509.338 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 509.341 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -148.768 17.3839 121.822 17.3839 -2.1916 -0.844111 121.822 -0.844111 -380.547 GPRESSURE: 59500 -78.2438 -167.982 79.4829 109.433 -10.8901 36.2017 -119.04 -32.3585 -398.192 PRESSAVG: 59500 6.59083 11.3149 -70.7322 11.3149 0.521667 -5.61547 -70.7322 -5.61547 -1.26441 GPRESSAVG: 59500 6.85697 11.9816 -68.7083 11.8334 2.13103 -5.24519 -72.4898 -5.47644 -2.63221 TIMING: 59500 CPU: 508.994, 0.0086287/step Wall: 508.994, 0.0086287/step, 0.0970729 hours remaining, 3784.464844 MB of memory in use. ENERGY: 59500 1811.2045 10307.3143 6875.7418 83.5854 -67465.0893 -812.1028 0.0000 0.0000 22023.4168 -27175.9293 311.2765 -49199.3462 -26931.4634 310.2568 -177.1689 -162.4418 311296.4403 1.9494 2.1186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59500 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 60000 TO 310 KELVIN. PRESSURE: 60000 98.0022 -85.7838 -148.209 -85.7838 -550.099 144.42 -148.209 144.42 261.446 GPRESSURE: 60000 191.262 -70.767 -70.456 -113.165 -637.988 96.4041 -80.3302 211.979 250.59 PRESSAVG: 60000 -1.16775 -29.2011 20.0802 -29.2011 -2.48397 -52.6633 20.0802 -52.6633 -0.640906 GPRESSAVG: 60000 -2.62699 -28.9974 19.4998 -27.3037 -3.51463 -51.295 18.5478 -54.2132 -0.289617 TIMING: 60000 CPU: 513.331, 0.00867288/step Wall: 513.331, 0.00867288/step, 0.0963654 hours remaining, 3784.464844 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 1826.4805 10362.9510 6850.1918 85.4950 -67836.6958 -600.8009 0.0000 0.0000 21946.3896 -27365.9887 310.1878 -49312.3783 -27228.3955 311.1204 -63.5501 -65.3786 311417.8562 -1.4309 -2.1437 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 -511.355 20.7143 -411.54 20.7143 -186.344 329.943 -411.54 329.943 707.529 GPRESSURE: 60500 -308.327 -64.0915 -314.531 -339.392 -129.868 286.281 -390.894 293.348 535.044 PRESSAVG: 60500 13.8817 -73.9702 5.41822 -73.9702 -8.45749 -20.4346 5.41822 -20.4346 -0.159764 GPRESSAVG: 60500 13.7721 -74.7096 5.53649 -72.8557 -7.258 -19.6463 5.46079 -21.0021 -0.261955 TIMING: 60500 CPU: 517.633, 0.00860358/step Wall: 517.633, 0.00860358/step, 0.0944004 hours remaining, 3784.464844 MB of memory in use. ENERGY: 60500 1844.5471 10442.0120 6869.5895 74.5567 -67620.1250 -847.3580 0.0000 0.0000 21863.5235 -27373.2543 309.0166 -49236.7778 -27252.6804 310.1785 3.2769 32.2833 310504.4157 1.7548 2.0840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 522.812 LDB: ============== END OF LOAD BALANCING =============== 522.812 LDB: =============== DONE WITH MIGRATION ================ 522.813 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 523.165 LDB: Largest compute 114 load 0.040229 is 13.4% of average load 0.299484 LDB: Average compute 0.010249 is 3.4% of average load 0.299484 LDB: TIME 523.168 LOAD: AVG 0.299484 MAX 0.341064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3784.46 MB LDB: TIME 523.171 LOAD: AVG 0.299484 MAX 0.341064 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: TIME 523.175 LOAD: AVG 0.299484 MAX 0.315856 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3784.46 MB LDB: ============== END OF LOAD BALANCING =============== 523.177 LDB: =============== DONE WITH MIGRATION ================ 523.179 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 -576.636 -122.386 -17.3803 -122.386 265.116 344.575 -17.3803 344.575 -661.99 GPRESSURE: 61000 -510.824 -197.676 -79.0562 -286.955 135.36 290.249 -132.14 192.919 -505.688 PRESSAVG: 61000 13.7217 -60.1472 37.8291 -60.1472 -11.9462 1.04473 37.8291 1.04473 14.7376 GPRESSAVG: 61000 15.0653 -58.6652 36.0982 -61.9298 -13.5448 0.291234 39.5343 2.31877 15.5885 TIMING: 61000 CPU: 521.991, 0.00871632/step Wall: 521.991, 0.00871632/step, 0.0944268 hours remaining, 3790.464844 MB of memory in use. ENERGY: 61000 1928.3791 10301.9516 6852.4722 73.5614 -67930.8250 -587.8793 0.0000 0.0000 22060.3081 -27302.0321 311.7979 -49362.3401 -27031.3752 309.6792 -324.5034 -293.7169 311679.9869 5.5044 5.7030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE AT STEP 61500 WRITING COORDINATES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 61500 TO 310 KELVIN. PRESSURE: 61500 -873.894 -77.9038 228.376 -77.9038 -945.261 261.057 228.376 261.057 -307.789 GPRESSURE: 61500 -846.093 33.2532 208.16 15.2296 -874.512 351.713 326.843 198.523 -388.54 PRESSAVG: 61500 25.3283 -47.037 25.5734 -47.037 -15.1542 -64.5317 25.5734 -64.5317 13.0779 GPRESSAVG: 61500 23.6306 -46.5671 25.9427 -44.1976 -15.2489 -65.4401 24.8332 -63.8599 13.6857 TIMING: 61500 CPU: 526.24, 0.00849802/step Wall: 526.24, 0.00849802/step, 0.0908816 hours remaining, 3790.464844 MB of memory in use. ENERGY: 61500 1848.3391 10323.4201 6823.8481 81.3388 -67817.7921 -626.9909 0.0000 0.0000 22024.3276 -27343.5093 311.2893 -49367.8369 -27251.6965 310.7196 -708.9814 -703.0485 312169.1870 7.7507 7.3558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61500 WRITING COORDINATES TO DCD FILE AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62000 TO 310 KELVIN. PRESSURE: 62000 -514.447 48.1403 -124.012 48.1403 -131.064 -7.83945 -124.012 -7.83945 93.7629 GPRESSURE: 62000 -429.105 -87.7396 -289.557 -24.6679 -143.669 -35.0495 34.4195 -15.038 65.5524 PRESSAVG: 62000 -18.301 30.5811 -51.8373 30.5811 5.31149 -68.4331 -51.8373 -68.4331 9.20764 GPRESSAVG: 62000 -19.4904 31.5594 -53.2858 31.9463 5.12579 -70.873 -50.5848 -67.0672 8.2668 TIMING: 62000 CPU: 530.534, 0.00858912/step Wall: 530.534, 0.00858912/step, 0.0906629 hours remaining, 3790.464844 MB of memory in use. ENERGY: 62000 1865.6424 10199.2562 6810.7114 83.0286 -67890.1733 -548.6206 0.0000 0.0000 21864.3651 -27615.7901 309.0285 -49480.1551 -27540.2993 309.8451 -183.9160 -169.0737 311798.2860 -1.2606 -2.0326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 282.504 -263.315 -53.4375 -263.315 699.669 131.46 -53.4375 131.46 -28.0534 GPRESSURE: 62500 499.656 -215.569 42.7211 -168.245 566.57 122.505 62.9211 59.6592 -68.6869 PRESSAVG: 62500 10.9311 -28.0012 14.0182 -28.0012 -4.75833 -7.95441 14.0182 -7.95441 -10.2559 GPRESSAVG: 62500 12.1605 -30.1731 14.642 -24.8361 -3.55982 -4.78987 15.2504 -8.11776 -10.5141 TIMING: 62500 CPU: 534.862, 0.008656/step Wall: 534.862, 0.00865601/step, 0.0901667 hours remaining, 3790.464844 MB of memory in use. ENERGY: 62500 1867.1951 10294.7593 6815.3785 101.6710 -67871.2937 -504.7094 0.0000 0.0000 21825.1863 -27471.8129 308.4747 -49296.9992 -27366.8074 308.6843 318.0396 332.5132 312261.1703 -1.3611 -0.6378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 536.59 LDB: ============== END OF LOAD BALANCING =============== 536.591 LDB: =============== DONE WITH MIGRATION ================ 536.592 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 536.939 LDB: Largest compute 150 load 0.040219 is 13.5% of average load 0.297598 LDB: Average compute 0.010196 is 3.4% of average load 0.297598 LDB: TIME 536.941 LOAD: AVG 0.297598 MAX 0.335563 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 536.944 LOAD: AVG 0.297598 MAX 0.335563 PROXIES: TOTAL 1115 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 536.947 LOAD: AVG 0.297598 MAX 0.31366 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 536.95 LDB: =============== DONE WITH MIGRATION ================ 536.952 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 -733.455 -126.813 -372.321 -126.813 -80.3131 67.574 -372.321 67.574 -465.9 GPRESSURE: 63000 -585.216 -30.8811 -505.678 -100.469 10.5173 74.2152 -386.114 -83.6531 -571.06 PRESSAVG: 63000 -2.39764 43.5795 -37.6621 43.5795 7.67888 -18.9969 -37.6621 -18.9969 -0.0855901 GPRESSAVG: 63000 -1.10457 42.8976 -36.9152 43.9633 6.90095 -15.0702 -40.2503 -21.401 1.38778 TIMING: 63000 CPU: 539.119, 0.0085132/step Wall: 539.119, 0.0085132/step, 0.0874968 hours remaining, 3790.464844 MB of memory in use. ENERGY: 63000 1900.6103 10308.1068 6846.1162 86.0803 -67994.0899 -393.0453 0.0000 0.0000 22026.2828 -27219.9388 311.3170 -49246.2216 -26968.3310 309.1207 -426.5562 -381.9193 311518.2005 1.7319 2.3947 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 255.767 -58.9104 -216.603 -58.9104 413.23 21.2781 -216.603 21.2781 493.948 GPRESSURE: 63500 380.489 -10.3951 -37.7191 -105.693 320.602 -11.6491 -293.692 22.736 555.453 PRESSAVG: 63500 8.29313 46.0906 -41.2955 46.0906 -5.36356 2.27874 -41.2955 2.27874 5.48721 GPRESSAVG: 63500 5.95901 46.5104 -39.7299 46.9631 -4.13136 2.10627 -39.2084 0.324424 6.41146 TIMING: 63500 CPU: 543.343, 0.00844837/step Wall: 543.343, 0.00844837/step, 0.0856571 hours remaining, 3790.464844 MB of memory in use. ENERGY: 63500 1910.3422 10408.1587 6896.0790 88.9223 -67943.8615 -501.7287 0.0000 0.0000 22078.3386 -27063.7495 312.0527 -49142.0881 -26859.4024 311.0482 387.6483 418.8479 311138.1497 2.8056 2.7464 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 -670.676 38.1189 -219.498 38.1189 -281.456 -82.6623 -219.498 -82.6623 337.982 GPRESSURE: 64000 -582.888 -201.66 -275.903 174.623 -162.712 -36.5709 -205.177 -85.6112 194.991 PRESSAVG: 64000 1.10786 67.3681 39.8627 67.3681 1.0322 19.4982 39.8627 19.4982 -7.77029 GPRESSAVG: 64000 3.36492 63.6949 39.3585 68.403 1.60872 19.4551 38.308 16.4667 -8.74171 TIMING: 64000 CPU: 547.595, 0.00850481/step Wall: 547.595, 0.00850481/step, 0.0850481 hours remaining, 3790.464844 MB of memory in use. ENERGY: 64000 1851.3077 10314.5993 6889.4126 91.3268 -67640.5331 -663.6840 0.0000 0.0000 21922.9448 -27234.6259 309.8564 -49157.5707 -27052.6300 311.1549 -204.7167 -183.5367 312764.2128 -1.8767 -1.2560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 550.155 LDB: ============== END OF LOAD BALANCING =============== 550.156 LDB: =============== DONE WITH MIGRATION ================ 550.157 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 550.494 LDB: Largest compute 476 load 0.038227 is 12.8% of average load 0.299060 LDB: Average compute 0.010214 is 3.4% of average load 0.299060 LDB: TIME 550.496 LOAD: AVG 0.29906 MAX 0.326496 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 550.499 LOAD: AVG 0.29906 MAX 0.326496 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 550.501 LOAD: AVG 0.29906 MAX 0.315504 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 550.504 LDB: =============== DONE WITH MIGRATION ================ 550.507 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 368.322 -422.976 97.155 -422.976 -62.4847 -266.134 97.155 -266.134 -470.057 GPRESSURE: 64500 494.511 -364.14 93.7516 -261.109 -141.551 -180.913 -67.1872 -323.299 -471.122 PRESSAVG: 64500 4.46694 8.71466 -4.74658 8.71466 12.8167 -33.7206 -4.74658 -33.7206 18.9134 GPRESSAVG: 64500 5.6614 5.72611 -4.94514 9.48854 11.3597 -32.6694 -5.56358 -33.5202 18.6212 TIMING: 64500 CPU: 551.846, 0.00850042/step Wall: 551.846, 0.00850042/step, 0.0838236 hours remaining, 3790.464844 MB of memory in use. ENERGY: 64500 1863.7316 10395.1378 6800.0246 87.2100 -67894.3536 -565.2228 0.0000 0.0000 21920.4901 -27392.9824 309.8217 -49313.4725 -27213.3777 310.1984 -54.7398 -39.3875 312277.4982 12.0657 11.8808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 -288.467 -233.484 -96.3206 -233.484 -208.021 -378.113 -96.3206 -378.113 631.561 GPRESSURE: 65000 -155.003 -86.9792 59.4348 -174.118 -252.727 -91.5369 -35.5499 -268.001 513.305 PRESSAVG: 65000 4.24979 19.6474 -19.2051 19.6474 -4.00948 -33.4783 -19.2051 -33.4783 -3.20524 GPRESSAVG: 65000 5.04774 19.237 -19.6641 21.3254 -5.16141 -32.6585 -18.4626 -34.8583 -2.46255 TIMING: 65000 CPU: 556.102, 0.00851257/step Wall: 556.102, 0.00851257/step, 0.0827611 hours remaining, 3790.464844 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 1865.1990 10473.4370 6845.2992 75.5475 -67741.3100 -595.9142 0.0000 0.0000 21961.3356 -27116.4059 310.3990 -49077.7415 -27047.5388 310.9528 45.0245 35.1917 312449.3776 -0.9883 -0.8587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 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 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 57.0244 221.859 -708.528 221.859 248.739 -173.953 -708.528 -173.953 261.371 GPRESSURE: 65500 32.0296 127.993 -459.72 268.331 310.849 -108.711 -271.226 -236.348 206.479 PRESSAVG: 65500 -11.488 53.3551 -2.66943 53.3551 6.06005 3.28942 -2.66943 3.28942 -21.0129 GPRESSAVG: 65500 -11.9529 53.8063 -1.33538 51.6807 7.47807 2.18305 -0.432839 3.94005 -21.2563 TIMING: 65500 CPU: 560.372, 0.00854095/step Wall: 560.372, 0.00854095/step, 0.0818507 hours remaining, 3790.464844 MB of memory in use. ENERGY: 65500 1840.9563 10189.6389 6923.0711 86.2715 -67919.1821 -553.0706 0.0000 0.0000 21681.0559 -27751.2589 306.4376 -49432.3148 -27729.5885 310.4488 189.0447 183.1189 310807.4020 -8.8136 -8.5770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 563.782 LDB: ============== END OF LOAD BALANCING =============== 563.782 LDB: =============== DONE WITH MIGRATION ================ 563.783 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 564.12 LDB: Largest compute 1040 load 0.037688 is 12.6% of average load 0.298784 LDB: Average compute 0.010261 is 3.4% of average load 0.298784 LDB: TIME 564.123 LOAD: AVG 0.298784 MAX 0.32352 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 564.125 LOAD: AVG 0.298784 MAX 0.32352 PROXIES: TOTAL 1113 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 564.128 LOAD: AVG 0.298784 MAX 0.315222 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 564.13 LDB: =============== DONE WITH MIGRATION ================ 564.132 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 223.523 22.1127 -34.6315 22.1127 -139.785 157.361 -34.6315 157.361 1059.15 GPRESSURE: 66000 281.947 -118.136 -1.14223 89.0689 -33.9962 246.165 -177.269 284.173 974.817 PRESSAVG: 66000 -23.6145 25.2351 13.1023 25.2351 -2.68752 -14.881 13.1023 -14.881 8.92109 GPRESSAVG: 66000 -24.9462 24.0753 11.9609 23.4279 -3.85294 -14.6886 15.4251 -13.996 8.78235 TIMING: 66000 CPU: 564.626, 0.0085065/step Wall: 564.626, 0.0085065/step, 0.0803391 hours remaining, 3790.464844 MB of memory in use. ENERGY: 66000 1839.8249 10317.2731 6891.0524 94.6564 -67736.8837 -533.5153 0.0000 0.0000 21873.0426 -27254.5496 309.1511 -49127.5923 -27043.3211 309.1780 380.9621 407.5894 311445.3928 -5.7936 -6.6723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66500 WRITING COORDINATES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 66500 TO 310 KELVIN. PRESSURE: 66500 -590.214 294.45 -95.3269 294.45 -491.671 -3.46308 -95.3269 -3.46308 -568.074 GPRESSURE: 66500 -667.995 107.826 -152.367 193.316 -398.305 11.1676 -23.8232 -53.7183 -554.412 PRESSAVG: 66500 -4.02611 -22.2597 -60.7952 -22.2597 1.16189 17.6635 -60.7952 17.6635 -5.45571 GPRESSAVG: 66500 -3.08136 -18.8905 -62.3374 -19.6957 -0.151251 16.9298 -61.9844 17.097 -6.54744 TIMING: 66500 CPU: 568.904, 0.0085556/step Wall: 568.904, 0.0085556/step, 0.0796146 hours remaining, 3790.464844 MB of memory in use. ENERGY: 66500 1824.1137 10289.8030 6836.5556 71.9494 -67551.1464 -823.9102 0.0000 0.0000 21950.4929 -27402.1419 310.2458 -49352.6348 -27262.2667 310.6967 -549.9865 -540.2374 312691.7103 -2.7733 -3.2600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66500 WRITING COORDINATES TO DCD FILE AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67000 TO 310 KELVIN. PRESSURE: 67000 -159.399 373.25 -330.426 373.25 297.997 285.124 -330.426 285.124 353.354 GPRESSURE: 67000 -83.4061 354.639 -258.272 266.235 320.541 172.535 -156.086 304.622 323.12 PRESSAVG: 67000 9.77169 33.0819 -28.9575 33.0819 15.0829 -26.6323 -28.9575 -26.6323 -11.9643 GPRESSAVG: 67000 9.5645 30.9016 -28.9896 33.9711 16.8473 -27.1582 -29.597 -26.1988 -11.9146 TIMING: 67000 CPU: 573.171, 0.00853473/step Wall: 573.171, 0.00853473/step, 0.078235 hours remaining, 3790.464844 MB of memory in use. ENERGY: 67000 1823.0097 10329.0348 6856.3671 87.3123 -68052.8828 -389.2046 0.0000 0.0000 22075.9613 -27270.4022 312.0191 -49346.3634 -27062.3781 309.7093 163.9838 186.7516 311576.8911 4.2967 4.8324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 577.451 LDB: ============== END OF LOAD BALANCING =============== 577.451 LDB: =============== DONE WITH MIGRATION ================ 577.452 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 577.792 LDB: Largest compute 2947 load 0.038903 is 13.1% of average load 0.297576 LDB: Average compute 0.010195 is 3.4% of average load 0.297576 LDB: TIME 577.796 LOAD: AVG 0.297576 MAX 0.326196 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 577.798 LOAD: AVG 0.297576 MAX 0.326196 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 577.802 LOAD: AVG 0.297576 MAX 0.31379 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 577.804 LDB: =============== DONE WITH MIGRATION ================ 577.807 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 67500 WRITING COORDINATES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 67500 TO 310 KELVIN. PRESSURE: 67500 783.917 269.335 -126.039 269.335 25.4125 142.826 -126.039 142.826 270.255 GPRESSURE: 67500 537.964 281.009 -88.2575 97.8202 237.221 145.87 -230.586 246.026 305.916 PRESSAVG: 67500 -6.26435 -28.3347 43.7587 -28.3347 -14.4613 -18.3746 43.7587 -18.3746 -2.64209 GPRESSAVG: 67500 -4.50199 -27.6907 42.2176 -29.1842 -13.8766 -16.7574 42.845 -17.6035 -1.63223 TIMING: 67500 CPU: 577.455, 0.0085681/step Wall: 577.455, 0.0085681/step, 0.0773509 hours remaining, 3790.464844 MB of memory in use. ENERGY: 67500 1836.4170 10307.9921 6860.0975 82.4117 -67828.1782 -680.9198 0.0000 0.0000 21759.9229 -27662.2569 307.5523 -49422.1798 -27589.4279 310.2275 359.8617 360.3669 311166.4401 -7.7893 -6.6703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67500 WRITING COORDINATES TO DCD FILE AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68000 TO 310 KELVIN. PRESSURE: 68000 -0.528429 17.8238 -186.612 17.8238 -408.296 -519.403 -186.612 -519.403 -530.977 GPRESSURE: 68000 -39.0056 -75.4246 -77.9951 60.2466 -420.398 -287.613 -189.193 -311.038 -416.066 PRESSAVG: 68000 -6.22302 -2.59137 36.4795 -2.59137 15.3609 31.9699 36.4795 31.9699 1.03549 GPRESSAVG: 68000 -5.62739 -0.188683 37.4291 -0.265697 14.859 33.2135 34.5269 33.92 2.44316 TIMING: 68000 CPU: 581.707, 0.00850358/step Wall: 581.707, 0.00850358/step, 0.0755873 hours remaining, 3790.464844 MB of memory in use. ENERGY: 68000 1857.1343 10332.5850 6809.0625 80.3032 -67739.8502 -698.3097 0.0000 0.0000 22062.0865 -27296.9883 311.8230 -49359.0748 -27068.1172 308.0573 -313.2671 -291.8231 312350.8980 3.3911 3.8916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE AT STEP 68500 WRITING COORDINATES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 68500 TO 310 KELVIN. PRESSURE: 68500 100.107 65.6883 188.794 65.6883 -752.674 -352.478 188.794 -352.478 -537.971 GPRESSURE: 68500 15.1504 59.6607 212.397 75.229 -671.795 -185.862 312.792 -163.368 -503.277 PRESSAVG: 68500 6.2491 -71.3454 24.3575 -71.3454 -5.21207 -21.8839 24.3575 -21.8839 -1.05985 GPRESSAVG: 68500 5.90514 -71.3407 24.5309 -69.1915 -4.30468 -21.1078 23.4283 -24.0747 -3.1611 TIMING: 68500 CPU: 585.954, 0.0084942/step Wall: 585.954, 0.0084942/step, 0.0743242 hours remaining, 3790.464844 MB of memory in use. ENERGY: 68500 1905.3949 10432.5018 6820.0920 81.8720 -67878.1503 -453.6315 0.0000 0.0000 21847.2981 -27244.6229 308.7872 -49091.9209 -27185.1843 310.4146 -396.8460 -386.6406 312677.9372 -0.0076 -0.5202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 591.05 LDB: ============== END OF LOAD BALANCING =============== 591.05 LDB: =============== DONE WITH MIGRATION ================ 591.051 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 591.391 LDB: Largest compute 134 load 0.041204 is 13.9% of average load 0.296969 LDB: Average compute 0.010191 is 3.4% of average load 0.296969 LDB: TIME 591.393 LOAD: AVG 0.296969 MAX 0.321384 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 591.396 LOAD: AVG 0.296969 MAX 0.321384 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 591.4 LOAD: AVG 0.296969 MAX 0.313209 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 591.402 LDB: =============== DONE WITH MIGRATION ================ 591.404 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 69000 TO 310 KELVIN. PRESSURE: 69000 -54.061 71.5282 -174.764 71.5282 61.2388 115.1 -174.764 115.1 19.4074 GPRESSURE: 69000 9.27028 13.0839 -169.863 -91.7233 16.588 79.8915 -202.877 96.5812 -12.7543 PRESSAVG: 69000 -12.4788 -56.5524 -12.275 -56.5524 6.72956 -0.129139 -12.275 -0.129139 -14.5507 GPRESSAVG: 69000 -12.3932 -56.3993 -12.0042 -54.7498 6.75973 -1.71622 -14.74 -0.178207 -15.474 TIMING: 69000 CPU: 590.209, 0.00850972/step Wall: 590.209, 0.00850972/step, 0.0732781 hours remaining, 3790.464844 MB of memory in use. ENERGY: 69000 1931.1473 10337.4445 6789.6819 88.2829 -67779.1756 -593.1447 0.0000 0.0000 21964.4880 -27261.2758 310.4436 -49225.7638 -27129.4652 310.7129 8.8617 4.3680 312796.0973 -6.7666 -7.0358 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 479.187 -204.943 -51.6885 -204.943 -853.145 -39.49 -51.6885 -39.49 397.377 GPRESSURE: 69500 268.009 -62.8426 -54.4952 -176.491 -610.758 141.177 226.958 16.9591 450.865 PRESSAVG: 69500 -9.39168 -29.1782 39.4039 -29.1782 5.13117 6.65025 39.4039 6.65025 -7.57977 GPRESSAVG: 69500 -10.2013 -27.2298 38.8689 -31.09 5.7553 7.46516 38.292 7.26454 -6.13606 TIMING: 69500 CPU: 594.504, 0.00859098/step Wall: 594.504, 0.00859098/step, 0.0727847 hours remaining, 3790.464844 MB of memory in use. ENERGY: 69500 1907.5282 10365.7527 6851.0786 81.3665 -67845.9398 -492.4464 0.0000 0.0000 21932.0737 -27200.5866 309.9854 -49132.6603 -27082.4229 311.2136 7.8065 36.0387 310914.8256 -3.9468 -3.5273 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 -241.954 -193.561 127.175 -193.561 -622.081 -132.253 127.175 -132.253 -198.492 GPRESSURE: 70000 -369.519 -221.485 291.849 -178.637 -498.972 -300.889 -87.5675 -95.8095 -145.105 PRESSAVG: 70000 13.6217 -44.3882 0.504708 -44.3882 14.0424 -18.4796 0.504708 -18.4796 18.2169 GPRESSAVG: 70000 13.7019 -45.2688 1.3409 -41.9615 14.5253 -20.2966 -0.200417 -16.9217 19.0521 TIMING: 70000 CPU: 598.792, 0.00857501/step Wall: 598.792, 0.00857501/step, 0.0714584 hours remaining, 3790.464844 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 1862.5749 10305.5110 6849.7554 79.2942 -67826.9317 -722.7498 0.0000 0.0000 21942.7995 -27509.7464 310.1370 -49452.5459 -27269.3577 309.0287 -354.1757 -337.8650 310976.1623 15.2937 15.7598 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 -279.07 -214.667 59.5307 -214.667 129.566 19.7156 59.5307 19.7156 -240.082 GPRESSURE: 70500 -180.049 -177.214 11.9891 -277.508 22.4892 49.6099 0.312918 22.2626 -177.059 PRESSAVG: 70500 2.15157 -39.3087 -9.86369 -39.3087 -7.94368 46.7918 -9.86368 46.7918 -2.41288 GPRESSAVG: 70500 2.90433 -39.2783 -9.60699 -38.0762 -8.83249 46.7074 -8.11162 49.2212 -1.44284 TIMING: 70500 CPU: 603.068, 0.00855184/step Wall: 603.068, 0.00855184/step, 0.0700776 hours remaining, 3790.464844 MB of memory in use. ENERGY: 70500 1891.1945 10337.4751 6875.7119 74.1787 -67915.3444 -515.1031 0.0000 0.0000 22110.5596 -27141.3277 312.5081 -49251.8873 -26935.5365 309.2505 -129.8621 -111.5394 311120.8878 -2.7350 -2.4570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 604.784 LDB: ============== END OF LOAD BALANCING =============== 604.785 LDB: =============== DONE WITH MIGRATION ================ 604.786 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 605.128 LDB: Largest compute 134 load 0.041902 is 14.1% of average load 0.298230 LDB: Average compute 0.010232 is 3.4% of average load 0.298230 LDB: TIME 605.131 LOAD: AVG 0.29823 MAX 0.325847 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 605.133 LOAD: AVG 0.29823 MAX 0.325847 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 605.137 LOAD: AVG 0.29823 MAX 0.314577 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 605.14 LDB: =============== DONE WITH MIGRATION ================ 605.142 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 -279.832 120.962 255.805 120.962 30.093 420.958 255.805 420.958 -273.934 GPRESSURE: 71000 -267.121 -56.4925 169.267 33.0424 18.2404 47.3594 249.891 407.409 -274.126 PRESSAVG: 71000 12.9514 -39.1138 -18.1677 -39.1138 2.48232 24.901 -18.1677 24.901 13.0292 GPRESSAVG: 71000 13.6384 -39.4752 -17.2358 -40.7209 2.60121 24.9711 -20.552 24.4976 11.827 TIMING: 71000 CPU: 607.319, 0.00850208/step Wall: 607.319, 0.00850208/step, 0.0684889 hours remaining, 3790.464844 MB of memory in use. ENERGY: 71000 1900.3540 10339.6742 6873.2598 91.0960 -67414.6643 -793.6259 0.0000 0.0000 21918.9112 -27084.9950 309.7994 -49003.9063 -26968.5966 311.2160 -174.5574 -174.3355 311959.0842 9.4877 9.3555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE AT STEP 71500 WRITING COORDINATES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 71500 TO 310 KELVIN. PRESSURE: 71500 -723.475 343.254 338.69 343.254 -423.096 312.126 338.69 312.126 42.3083 GPRESSURE: 71500 -855.303 171.042 566.105 349.633 -376.542 253.839 435.201 24.1876 274.328 PRESSAVG: 71500 1.19812 -48.2138 25.526 -48.2138 -11.3641 41.1776 25.526 41.1776 -6.91421 GPRESSAVG: 71500 0.90401 -48.8552 26.2415 -49.86 -10.3661 40.3989 24.0118 40.5116 -7.42883 TIMING: 71500 CPU: 611.551, 0.00846554/step Wall: 611.551, 0.00846554/step, 0.0670189 hours remaining, 3790.464844 MB of memory in use. ENERGY: 71500 1901.5044 10371.0962 6831.0841 85.8159 -67721.9282 -723.1567 0.0000 0.0000 21880.3496 -27375.2348 309.2544 -49255.5844 -27163.9881 311.3818 -368.0876 -319.1725 311188.5079 -5.6934 -5.6303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71500 WRITING COORDINATES TO DCD FILE AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 72000 TO 310 KELVIN. PRESSURE: 72000 -478.705 -156.384 -514.644 -156.384 -292.726 329.578 -514.644 329.578 -1162.52 GPRESSURE: 72000 -398.635 -41.4323 -430.446 -197.864 -200.656 317.909 -391.478 147.294 -1190.64 PRESSAVG: 72000 12.183 -61.4001 13.227 -61.4001 2.11835 -23.9045 13.227 -23.9045 -5.89552 GPRESSAVG: 72000 11.7017 -61.2953 11.6896 -60.8582 2.37198 -22.8562 12.0685 -22.8596 -4.91797 TIMING: 72000 CPU: 615.795, 0.00848696/step Wall: 615.795, 0.00848696/step, 0.0660097 hours remaining, 3790.464844 MB of memory in use. ENERGY: 72000 1880.8654 10412.2177 6817.5624 90.7656 -67921.6367 -720.4013 0.0000 0.0000 21843.7378 -27596.8890 308.7369 -49440.6269 -27464.3095 309.7201 -644.6517 -596.6426 310161.7088 2.8019 3.0519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 618.355 LDB: ============== END OF LOAD BALANCING =============== 618.356 LDB: =============== DONE WITH MIGRATION ================ 618.357 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 618.694 LDB: Largest compute 117 load 0.038948 is 13.0% of average load 0.299096 LDB: Average compute 0.010266 is 3.4% of average load 0.299096 LDB: TIME 618.696 LOAD: AVG 0.299096 MAX 0.324942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 618.699 LOAD: AVG 0.299096 MAX 0.324942 PROXIES: TOTAL 1112 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 618.703 LOAD: AVG 0.299096 MAX 0.315201 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 618.706 LDB: =============== DONE WITH MIGRATION ================ 618.708 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 56.4166 -90.2216 -237.175 -90.2216 783.5 181.429 -237.175 181.429 745.536 GPRESSURE: 72500 167.438 -87.1817 -60.7323 66.512 789.129 171.418 -176.514 266.776 717.02 PRESSAVG: 72500 15.0889 -14.1412 1.02429 -14.1412 -1.02894 -18.6414 1.02429 -18.6414 8.00983 GPRESSAVG: 72500 16.0491 -13.8579 2.17713 -12.7451 -1.16418 -18.7096 -0.607785 -19.0625 6.23998 TIMING: 72500 CPU: 620.049, 0.00850728/step Wall: 620.049, 0.00850728/step, 0.0649862 hours remaining, 3790.464844 MB of memory in use. ENERGY: 72500 1846.1553 10273.9752 6882.8530 88.5077 -67907.8963 -632.4418 0.0000 0.0000 22046.9569 -27401.8900 311.6092 -49448.8469 -27158.4252 308.4869 528.4841 557.8622 310438.3313 7.3566 7.0416 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 164.311 105.04 103.225 105.04 -493.791 47.7616 103.225 47.7616 303.058 GPRESSURE: 73000 219.916 26.6525 -86.3582 111.707 -440.247 39.6322 157.637 70.3782 331.143 PRESSAVG: 73000 5.21549 -11.7339 -28.3735 -11.7339 0.528836 -16.2932 -28.3735 -16.2932 5.17403 GPRESSAVG: 73000 3.71596 -11.5186 -26.9445 -10.9765 0.980857 -15.6686 -30.1278 -16.5409 7.06824 TIMING: 73000 CPU: 624.284, 0.00847158/step Wall: 624.284, 0.00847158/step, 0.0635369 hours remaining, 3790.464844 MB of memory in use. ENERGY: 73000 1899.1425 10238.5534 6816.0844 97.2646 -67646.8389 -751.6583 0.0000 0.0000 22026.8821 -27320.5703 311.3254 -49347.4524 -27085.4564 309.8905 -8.8076 36.9373 311557.2951 3.6394 3.9217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE AT STEP 73500 WRITING COORDINATES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 73500 TO 310 KELVIN. PRESSURE: 73500 9.62269 -28.6323 573.807 -28.6323 -402.856 -76.5875 573.807 -76.5875 648.264 GPRESSURE: 73500 47.9429 88.5368 653.787 40.9975 -409.241 84.0945 427.665 -103.075 709.775 PRESSAVG: 73500 10.8149 -34.442 14.8649 -34.442 8.55399 -20.7508 14.8649 -20.7508 -13.484 GPRESSAVG: 73500 14.0215 -33.5202 15.8476 -35.6781 6.36428 -22.0888 16.1845 -19.0588 -12.0258 TIMING: 73500 CPU: 628.547, 0.00852553/step Wall: 628.547, 0.00852552/step, 0.0627573 hours remaining, 3790.464844 MB of memory in use. ENERGY: 73500 1872.0655 10363.1468 6914.4933 78.3006 -67892.2743 -621.3938 0.0000 0.0000 21991.6956 -27293.9663 310.8281 -49285.6619 -27130.0284 310.1436 85.0102 116.1591 309673.3149 1.9616 2.7866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 631.962 LDB: ============== END OF LOAD BALANCING =============== 631.962 LDB: =============== DONE WITH MIGRATION ================ 631.963 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 632.306 LDB: Largest compute 710 load 0.040389 is 13.5% of average load 0.300136 LDB: Average compute 0.010239 is 3.4% of average load 0.300136 LDB: TIME 632.308 LOAD: AVG 0.300136 MAX 0.328312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 632.311 LOAD: AVG 0.300136 MAX 0.328312 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 632.315 LOAD: AVG 0.300136 MAX 0.316446 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 632.317 LDB: =============== DONE WITH MIGRATION ================ 632.319 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 141.324 193.676 48.2146 193.676 -340.67 -662.786 48.2146 -662.786 3.42048 GPRESSURE: 74000 211.508 47.3611 51.1654 157.937 -370.807 -626.008 195.812 -552.594 -72.2747 PRESSAVG: 74000 -2.66815 -36.8984 23.3683 -36.8984 -3.63621 -58.0021 23.3683 -58.0021 9.36334 GPRESSAVG: 74000 -3.14925 -39.2296 21.1028 -36.2573 -3.81138 -58.7562 24.1128 -57.3456 10.8773 TIMING: 74000 CPU: 632.791, 0.00848812/step Wall: 632.791, 0.00848812/step, 0.0613031 hours remaining, 3790.464844 MB of memory in use. ENERGY: 74000 1845.9046 10314.9996 6844.2060 104.7486 -67738.1435 -729.1781 0.0000 0.0000 21802.2555 -27555.2074 308.1506 -49357.4629 -27474.7250 309.6594 -65.3086 -77.1911 310556.3357 1.0197 1.3056 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 -335.235 -60.8506 16.8226 -60.8506 -315.662 77.5045 16.8226 77.5045 -521.082 GPRESSURE: 74500 -181.113 -216.922 -34.626 -307.637 -372.765 197.424 96.1324 -139.819 -488.807 PRESSAVG: 74500 -14.3413 -8.49471 -35.9504 -8.49471 11.5684 -96.2087 -35.9504 -96.2087 -10.4247 GPRESSAVG: 74500 -15.3035 -7.14388 -36.6214 -7.49206 11.6671 -95.0493 -36.5435 -97.7401 -9.9511 TIMING: 74500 CPU: 637.017, 0.00845075/step Wall: 637.017, 0.00845075/step, 0.0598595 hours remaining, 3790.464844 MB of memory in use. ENERGY: 74500 1959.5361 10386.1910 6865.7423 93.1860 -67773.1782 -673.8131 0.0000 0.0000 22158.8628 -26983.4731 313.1908 -49142.3359 -26741.5000 310.2939 -390.6596 -347.5615 312132.5810 -4.3992 -4.5292 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 -317.898 -113.361 77.8057 -113.361 -166.362 -248.095 77.8057 -248.095 532.933 GPRESSURE: 75000 -234.004 -315.817 69.8926 -107.755 -80.247 -340.94 -133.287 -271.321 495.695 PRESSAVG: 75000 2.60523 -18.4858 -39.3554 -18.4858 7.65353 -20.4297 -39.3554 -20.4297 7.23939 GPRESSAVG: 75000 4.01347 -17.838 -39.2108 -18.0469 6.75073 -22.357 -37.7975 -19.7764 7.03116 TIMING: 75000 CPU: 641.256, 0.00847852/step Wall: 641.256, 0.00847852/step, 0.0588786 hours remaining, 3790.464844 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 1878.9208 10394.2587 6913.4096 79.8162 -67906.8017 -559.5555 0.0000 0.0000 22057.6512 -27142.3007 311.7603 -49199.9519 -27005.7698 310.1640 16.2241 60.4813 312180.1356 5.8327 5.9318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 645.509 LDB: ============== END OF LOAD BALANCING =============== 645.51 LDB: =============== DONE WITH MIGRATION ================ 645.511 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 645.85 LDB: Largest compute 2917 load 0.039567 is 13.2% of average load 0.299076 LDB: Average compute 0.010253 is 3.4% of average load 0.299076 LDB: TIME 645.852 LOAD: AVG 0.299076 MAX 0.327506 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 645.855 LOAD: AVG 0.299076 MAX 0.327506 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 645.859 LOAD: AVG 0.299076 MAX 0.315186 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 645.861 LDB: =============== DONE WITH MIGRATION ================ 645.863 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 75500 WRITING COORDINATES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 75500 TO 310 KELVIN. PRESSURE: 75500 480.675 -68.3461 -202.977 -68.3461 424.279 -29.5205 -202.977 -29.5205 634.835 GPRESSURE: 75500 514.26 -100.168 -293.348 -26.6928 424.804 3.37043 -129.18 -37.5756 556.114 PRESSAVG: 75500 -6.89541 70.1512 20.4565 70.1512 -7.83789 55.4918 20.4565 55.4918 -7.75291 GPRESSAVG: 75500 -8.25851 72.2373 19.6582 71.7009 -6.28325 56.9745 18.8054 55.7561 -8.07561 TIMING: 75500 CPU: 645.508, 0.00850514/step Wall: 645.508, 0.00850514/step, 0.0578822 hours remaining, 3790.464844 MB of memory in use. ENERGY: 75500 1846.3293 10217.9667 6919.1705 74.5729 -67866.8838 -661.0710 0.0000 0.0000 21730.7376 -27739.1778 307.1398 -49469.9154 -27651.8084 309.1127 513.2630 498.3926 309754.8624 -7.4954 -7.5391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75500 WRITING COORDINATES TO DCD FILE AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76000 TO 310 KELVIN. PRESSURE: 76000 -133.504 36.6775 -373.834 36.6775 219.439 -7.77945 -373.834 -7.77945 639.523 GPRESSURE: 76000 -96.4372 -142.838 -422.843 216.006 231.914 113.338 -140.658 29.5205 631.067 PRESSAVG: 76000 6.87193 -2.4211 -41.1164 -2.4211 11.4347 50.7077 -41.1164 50.7077 -5.19414 GPRESSAVG: 76000 7.77034 -2.33459 -40.99 -2.19171 10.604 52.642 -44.8077 49.9097 -3.64336 TIMING: 76000 CPU: 649.732, 0.00844682/step Wall: 649.732, 0.00844682/step, 0.0563121 hours remaining, 3790.464844 MB of memory in use. ENERGY: 76000 1882.6397 10366.2753 6885.9585 92.3103 -67812.9294 -581.1681 0.0000 0.0000 21794.8399 -27372.0739 308.0458 -49166.9138 -27283.9597 308.8380 241.8194 255.5146 311530.1516 4.3708 4.9103 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 -99.2414 216.591 330.867 216.591 -108.934 74.7001 330.867 74.7001 64.2766 GPRESSURE: 76500 -22.85 212.552 439.606 169.755 -248.573 102.02 111.873 79.2099 172.552 PRESSAVG: 76500 -2.30748 -13.8736 -88.721 -13.8736 6.39822 23.4807 -88.721 23.4807 11.0028 GPRESSAVG: 76500 -3.19859 -13.649 -90.848 -15.922 6.59089 22.9865 -89.8906 21.6223 10.0916 TIMING: 76500 CPU: 653.965, 0.00846591/step Wall: 653.965, 0.00846591/step, 0.0552636 hours remaining, 3790.464844 MB of memory in use. ENERGY: 76500 1829.0545 10371.7067 6857.5485 82.4528 -67824.4857 -581.7465 0.0000 0.0000 21882.3674 -27383.1023 309.2829 -49265.4697 -27171.1061 309.0660 -47.9661 -32.9569 310506.1078 5.0312 4.4946 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 659.043 LDB: ============== END OF LOAD BALANCING =============== 659.043 LDB: =============== DONE WITH MIGRATION ================ 659.044 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 659.379 LDB: Largest compute 114 load 0.039315 is 13.1% of average load 0.299482 LDB: Average compute 0.010266 is 3.4% of average load 0.299482 LDB: TIME 659.382 LOAD: AVG 0.299482 MAX 0.32712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 659.384 LOAD: AVG 0.299482 MAX 0.32712 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 659.388 LOAD: AVG 0.299482 MAX 0.315805 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 659.39 LDB: =============== DONE WITH MIGRATION ================ 659.392 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 -278.597 73.5625 85.9343 73.5625 -333.368 46.2328 85.9343 46.2328 349.828 GPRESSURE: 77000 -194.105 -38.8063 -49.4909 127.637 -209.024 81.3437 -127.948 -15.4331 248.813 PRESSAVG: 77000 -6.97989 -42.3958 5.23676 -42.3958 3.0985 -47.9233 5.23676 -47.9233 -12.2747 GPRESSAVG: 77000 -4.95352 -43.515 4.76258 -40.7771 1.03406 -48.5575 6.89859 -48.5192 -12.9377 TIMING: 77000 CPU: 658.195, 0.00846053/step Wall: 658.195, 0.00846053/step, 0.0540534 hours remaining, 3790.464844 MB of memory in use. ENERGY: 77000 1820.9294 10376.5526 6894.4896 86.1494 -67951.4537 -679.4013 0.0000 0.0000 21979.1275 -27473.6065 310.6505 -49452.7340 -27153.8194 309.1538 -87.3789 -51.4384 311206.0401 -5.3853 -5.6190 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 -359.52 88.3723 -101.936 88.3723 -744.824 32.8638 -101.936 32.8638 -1341.68 GPRESSURE: 77500 -436.951 138.23 -129.348 279.129 -545.417 -90.1292 -252.76 -53.4193 -1221.94 PRESSAVG: 77500 1.96318 7.48082 -28.5018 7.48082 13.5466 11.2714 -28.5018 11.2714 2.59098 GPRESSAVG: 77500 2.21199 8.42216 -28.3163 8.11912 13.4496 10.2939 -27.2034 9.92042 2.10797 TIMING: 77500 CPU: 662.416, 0.00844174/step Wall: 662.416, 0.00844174/step, 0.0527609 hours remaining, 3790.464844 MB of memory in use. ENERGY: 77500 1880.0189 10366.4587 6847.5059 97.3816 -67628.9410 -716.2213 0.0000 0.0000 21870.2203 -27283.5770 309.1112 -49153.7972 -27145.3986 309.6189 -815.3422 -734.7680 311706.4098 6.0336 5.9232 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 569.922 -17.1666 -216.704 -17.1666 -131.509 344.905 -216.704 344.905 202.522 GPRESSURE: 78000 680.668 -235.054 -85.5945 131.53 -7.07651 283.861 -271.319 296.52 78.7445 PRESSAVG: 78000 4.59646 31.0567 -8.59471 31.0567 1.23885 -21.0632 -8.59471 -21.0632 -8.12663 GPRESSAVG: 78000 5.97363 32.7146 -10.2429 27.7701 0.255227 -21.6128 -6.23631 -20.2175 -9.275 TIMING: 78000 CPU: 666.664, 0.0084961/step Wall: 666.664, 0.0084961/step, 0.0519206 hours remaining, 3790.464844 MB of memory in use. ENERGY: 78000 1842.4195 10241.5284 6876.7251 84.8303 -67936.8664 -449.1755 0.0000 0.0000 22038.1519 -27302.3868 311.4847 -49340.5387 -27063.9790 310.0634 213.6449 250.7786 309896.7212 -0.7638 -1.0154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 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 REASSIGNING VELOCITIES AT STEP 78500 TO 310 KELVIN. PRESSURE: 78500 -335.527 -155.387 -279.254 -155.387 -18.7384 165.6 -279.254 165.6 -482.679 GPRESSURE: 78500 -305.249 -95.1716 -334.391 36.7062 -34.3413 191.122 -181.071 372.765 -392.848 PRESSAVG: 78500 20.2186 14.4427 17.8603 14.4427 3.70634 -9.09367 17.8603 -9.09367 11.5 GPRESSAVG: 78500 20.422 14.4342 16.6218 15.7503 4.6362 -10.2941 16.4827 -9.01755 12.1659 TIMING: 78500 CPU: 670.908, 0.00848799/step Wall: 670.908, 0.00848799/step, 0.0506922 hours remaining, 3790.464844 MB of memory in use. ENERGY: 78500 1904.6603 10389.6891 6865.3755 75.2330 -67685.7863 -661.1294 0.0000 0.0000 21868.0077 -27243.9502 309.0799 -49111.9579 -27088.4966 310.0810 -278.9817 -244.1460 312015.3937 11.8083 12.4080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 672.622 LDB: ============== END OF LOAD BALANCING =============== 672.622 LDB: =============== DONE WITH MIGRATION ================ 672.623 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 672.961 LDB: Largest compute 150 load 0.036386 is 12.2% of average load 0.298764 LDB: Average compute 0.010226 is 3.4% of average load 0.298764 LDB: TIME 672.964 LOAD: AVG 0.298764 MAX 0.32423 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 672.966 LOAD: AVG 0.298764 MAX 0.32423 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 672.969 LOAD: AVG 0.298764 MAX 0.315053 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 672.972 LDB: =============== DONE WITH MIGRATION ================ 672.974 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 145.941 56.4361 -241.045 56.4361 593.587 340.897 -241.045 340.897 987.607 GPRESSURE: 79000 307.865 54.9296 -341.262 -39.1033 732.38 270.718 -227.735 193.65 756.174 PRESSAVG: 79000 -6.71603 -10.2331 -31.9474 -10.2331 -11.7075 23.2522 -31.9474 23.2522 13.4257 GPRESSAVG: 79000 -6.9344 -11.5335 -31.4028 -9.35666 -9.74798 22.7456 -34.5977 23.7982 12.1078 TIMING: 79000 CPU: 675.151, 0.00848696/step Wall: 675.151, 0.00848696/step, 0.0495073 hours remaining, 3790.464844 MB of memory in use. ENERGY: 79000 1858.2429 10461.0457 6897.5185 88.4750 -67641.2213 -483.9443 0.0000 0.0000 22136.4658 -26683.4179 312.8743 -48819.8837 -26470.7764 311.8199 575.7115 598.8066 311665.6391 -1.6659 -1.5249 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 -266.363 203.136 225.135 203.136 -300.509 -213.825 225.135 -213.825 300.171 GPRESSURE: 79500 -216.262 356.316 210.607 83.4525 -379.996 -108.717 135.137 -437.095 392.182 PRESSAVG: 79500 -3.91591 -23.2395 -63.9938 -23.2395 -2.36283 -37.5936 -63.9938 -37.5936 6.1736 GPRESSAVG: 79500 -4.96022 -23.8318 -64.1907 -21.6256 -1.89034 -38.1457 -62.6637 -36.7298 5.34069 TIMING: 79500 CPU: 679.386, 0.00846877/step Wall: 679.386, 0.00846877/step, 0.048225 hours remaining, 3790.464844 MB of memory in use. ENERGY: 79500 1857.4347 10431.9918 6816.8698 79.9129 -67620.1154 -619.1127 0.0000 0.0000 21647.6573 -27405.3616 305.9655 -49053.0189 -27412.2687 311.2196 -88.9003 -68.0253 312626.5438 -0.0350 -0.5033 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 -233.011 -421.722 -178.652 -421.722 -689.787 -39.581 -178.652 -39.581 -849.869 GPRESSURE: 80000 -164.257 -256.384 -155.214 -326.195 -718.896 27.7091 -68.1662 112.005 -794.028 PRESSAVG: 80000 -1.86714 -16.9797 -23.8527 -16.9797 7.51366 -29.2386 -23.8527 -29.2386 -6.12686 GPRESSAVG: 80000 -0.141527 -17.5711 -25.123 -17.6825 7.53211 -29.179 -23.5704 -27.9856 -7.70708 TIMING: 80000 CPU: 683.635, 0.00849856/step Wall: 683.635, 0.00849856/step, 0.0472142 hours remaining, 3790.464844 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 1926.9611 10372.5518 6831.0508 83.3333 -67196.8131 -989.2296 0.0000 0.0000 22066.2481 -26905.8975 311.8818 -48972.1456 -26739.0725 310.8050 -590.8889 -559.0607 311619.0021 -0.1601 -0.1055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 686.195 LDB: ============== END OF LOAD BALANCING =============== 686.196 LDB: =============== DONE WITH MIGRATION ================ 686.197 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 686.536 LDB: Largest compute 842 load 0.041574 is 13.9% of average load 0.298489 LDB: Average compute 0.010240 is 3.4% of average load 0.298489 LDB: TIME 686.539 LOAD: AVG 0.298489 MAX 0.32208 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 686.541 LOAD: AVG 0.298489 MAX 0.32208 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 686.544 LOAD: AVG 0.298489 MAX 0.314893 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 686.546 LDB: =============== DONE WITH MIGRATION ================ 686.548 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 80500 WRITING COORDINATES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 80500 TO 310 KELVIN. PRESSURE: 80500 -210.742 -79.3263 235.78 -79.3263 30.2962 -157.378 235.78 -157.378 -276.039 GPRESSURE: 80500 -191.251 -143.617 205.835 -112.422 2.29244 -115.441 271.523 -131.393 -293.961 PRESSAVG: 80500 6.00399 30.8929 43.1948 30.8929 2.12023 -15.1447 43.1948 -15.1447 -7.96279 GPRESSAVG: 80500 8.0586 33.3529 41.2252 30.569 4.17355 -15.5477 45.1832 -13.6047 -7.21054 TIMING: 80500 CPU: 687.875, 0.00847905/step Wall: 687.875, 0.00847905/step, 0.0459282 hours remaining, 3790.464844 MB of memory in use. ENERGY: 80500 1931.4504 10347.0271 6862.0619 79.6092 -67571.9447 -591.1695 0.0000 0.0000 21873.2204 -27069.7453 309.1536 -48942.9657 -26985.6807 312.1053 -152.1616 -160.9734 312817.2024 0.0538 1.6739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80500 WRITING COORDINATES TO DCD FILE AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81000 TO 310 KELVIN. PRESSURE: 81000 202.355 -176.24 -166.139 -176.24 -344.899 -321.484 -166.139 -321.484 -224.106 GPRESSURE: 81000 182.214 173.454 -131.003 -114.819 -298.277 -363.267 -134.609 -320.526 -281.252 PRESSAVG: 81000 3.35249 7.13118 58.4188 7.13118 -8.82587 -42.7357 58.4188 -42.7357 -5.64993 GPRESSAVG: 81000 4.4955 7.61219 58.5676 10.232 -7.31125 -42.0931 58.6324 -42.2325 -6.36814 TIMING: 81000 CPU: 692.106, 0.00846215/step Wall: 692.106, 0.00846215/step, 0.0446614 hours remaining, 3790.464844 MB of memory in use. ENERGY: 81000 1861.9456 10367.7727 6835.5597 85.5673 -67501.0598 -695.3597 0.0000 0.0000 21948.8501 -27096.7241 310.2226 -49045.5742 -26984.6324 311.3179 -122.2163 -132.4382 311507.0604 -3.7078 -3.0613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE AT STEP 81500 WRITING COORDINATES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 81500 TO 310 KELVIN. PRESSURE: 81500 854.213 220.835 159.609 220.835 6.91702 211.891 159.609 211.891 278.898 GPRESSURE: 81500 757.623 48.4261 38.2798 127.347 216.908 216.622 220.651 184.637 276.901 PRESSAVG: 81500 3.57619 30.6561 44.1835 30.6561 0.161532 -19.9144 44.1835 -19.9144 -3.22175 GPRESSAVG: 81500 3.62217 31.0734 45.9026 30.0816 1.45293 -19.3196 45.8179 -19.5897 -4.14877 TIMING: 81500 CPU: 696.319, 0.0084273/step Wall: 696.319, 0.0084273/step, 0.043307 hours remaining, 3790.464844 MB of memory in use. ENERGY: 81500 1865.5925 10279.1669 6813.2296 77.4498 -67960.9556 -504.5298 0.0000 0.0000 21994.7287 -27435.3181 310.8710 -49430.0468 -27188.1547 309.9949 380.0093 417.1438 309476.9544 0.1720 0.3088 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 699.716 LDB: ============== END OF LOAD BALANCING =============== 699.716 LDB: =============== DONE WITH MIGRATION ================ 699.717 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 700.052 LDB: Largest compute 3108 load 0.038695 is 13.0% of average load 0.298790 LDB: Average compute 0.010231 is 3.4% of average load 0.298790 LDB: TIME 700.055 LOAD: AVG 0.29879 MAX 0.322541 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.46 MB LDB: TIME 700.057 LOAD: AVG 0.29879 MAX 0.322541 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: TIME 700.059 LOAD: AVG 0.29879 MAX 0.315194 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.46 MB LDB: ============== END OF LOAD BALANCING =============== 700.061 LDB: =============== DONE WITH MIGRATION ================ 700.065 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 167.303 -268.232 -114.643 -268.232 13.3497 278.548 -114.643 278.548 -147.673 GPRESSURE: 82000 193.752 -146.73 -18.4747 -165.749 100.513 70.3277 -107.834 53.2677 -175.86 PRESSAVG: 82000 5.87784 -6.43109 -40.7615 -6.43109 4.31996 32.495 -40.7615 32.495 -1.94664 GPRESSAVG: 82000 6.41311 -5.99107 -39.9443 -5.33221 3.35987 32.4841 -40.4686 32.884 -1.96949 TIMING: 82000 CPU: 700.548, 0.008457/step Wall: 700.548, 0.008457/step, 0.042285 hours remaining, 3790.464844 MB of memory in use. ENERGY: 82000 1862.8037 10281.3368 6819.9430 84.0195 -67892.5457 -505.4211 0.0000 0.0000 21942.3937 -27407.4703 310.1313 -49349.8639 -27291.0234 310.0381 10.9931 39.4681 311167.6480 2.7504 2.6012 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 -343.642 -146.455 38.501 -146.455 -257.43 -191.283 38.501 -191.283 -219.098 GPRESSURE: 82500 -263.038 65.6069 118.565 -272.926 -246.042 3.04981 45.5214 -266.344 -257.732 PRESSAVG: 82500 0.741151 5.07512 -41.0531 5.07512 6.78793 -21.4306 -41.0531 -21.4306 6.15315 GPRESSAVG: 82500 2.37562 5.10362 -40.3528 6.49021 6.8991 -21.0909 -41.3216 -24.2884 5.50751 TIMING: 82500 CPU: 704.778, 0.00845984/step Wall: 704.778, 0.00845984/step, 0.0411242 hours remaining, 3790.597656 MB of memory in use. ENERGY: 82500 1930.3258 10353.0888 6872.7237 86.2809 -67672.9692 -677.4714 0.0000 0.0000 21943.0581 -27164.9633 310.1407 -49108.0214 -27014.3213 310.8066 -273.3900 -255.6041 311167.2534 4.5607 4.9274 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 -285.664 -176.406 58.229 -176.406 -37.8593 -197.522 58.229 -197.522 -511.691 GPRESSURE: 83000 -202.066 61.8437 157.726 -172.655 -14.2987 -134.582 148.743 -146.817 -542.954 PRESSAVG: 83000 -3.97904 -31.5867 -19.3418 -31.5867 4.17749 -55.3205 -19.3418 -55.3205 -1.03108 GPRESSAVG: 83000 -5.00152 -30.0792 -19.7016 -30.7872 5.31859 -58.2219 -20.8602 -54.7419 -2.18236 TIMING: 83000 CPU: 709.004, 0.00845195/step Wall: 709.004, 0.00845195/step, 0.039912 hours remaining, 3790.597656 MB of memory in use. ENERGY: 83000 1879.4041 10318.3624 6850.0027 82.2799 -67648.3666 -764.2302 0.0000 0.0000 21967.1236 -27315.4241 310.4808 -49282.5477 -27268.4345 311.2957 -278.4049 -253.1062 311212.2201 -0.2775 -0.6218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 713.253 LDB: ============== END OF LOAD BALANCING =============== 713.254 LDB: =============== DONE WITH MIGRATION ================ 713.255 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 713.597 LDB: Largest compute 3108 load 0.039296 is 13.2% of average load 0.298432 LDB: Average compute 0.010230 is 3.4% of average load 0.298432 LDB: TIME 713.6 LOAD: AVG 0.298432 MAX 0.325992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.6 MB LDB: TIME 713.603 LOAD: AVG 0.298432 MAX 0.325992 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: TIME 713.607 LOAD: AVG 0.298432 MAX 0.314831 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: ============== END OF LOAD BALANCING =============== 713.609 LDB: =============== DONE WITH MIGRATION ================ 713.612 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 83500 WRITING COORDINATES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 83500 TO 310 KELVIN. PRESSURE: 83500 -489.353 279.129 236.522 279.129 580.099 -77.9938 236.522 -77.9938 222.962 GPRESSURE: 83500 -418.099 327.474 354.507 355.313 614.522 -85.4083 158.14 137.692 211.308 PRESSAVG: 83500 -3.20186 1.82093 29.839 1.82093 -3.4027 -60.2005 29.839 -60.2005 5.95779 GPRESSAVG: 83500 -1.39608 0.482441 30.3243 2.35804 -1.70132 -59.0123 29.2231 -59.7109 4.86417 TIMING: 83500 CPU: 713.254, 0.00850044/step Wall: 713.254, 0.00850044/step, 0.0389603 hours remaining, 3790.597656 MB of memory in use. ENERGY: 83500 1878.0004 10394.0892 6811.5366 80.0107 -67914.5227 -640.9446 0.0000 0.0000 22044.5368 -27347.2935 311.5750 -49391.8303 -27124.8710 310.1655 104.5693 135.9104 310539.7076 -0.2156 0.5889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83500 WRITING COORDINATES TO DCD FILE AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84000 TO 310 KELVIN. PRESSURE: 84000 -648.633 -354.412 -184.699 -354.412 -468.857 43.4952 -184.699 43.4952 151.452 GPRESSURE: 84000 -617.059 -369.007 -49.5268 -180.057 -466.484 50.7614 -99.0986 68.3626 149.157 PRESSAVG: 84000 -4.51666 3.72842 5.26666 3.72842 -6.35462 -69.8831 5.26666 -69.8831 -6.32359 GPRESSAVG: 84000 -2.1402 3.41648 3.35999 3.64954 -7.2424 -69.1259 5.96051 -72.0137 -8.00585 TIMING: 84000 CPU: 717.488, 0.00846852/step Wall: 717.488, 0.00846852/step, 0.0376379 hours remaining, 3790.597656 MB of memory in use. ENERGY: 84000 1887.9871 10471.0576 6824.4682 90.6842 -68018.5305 -609.8899 0.0000 0.0000 22016.3808 -27337.8426 311.1770 -49354.2234 -27086.8843 310.5932 -322.0128 -311.4621 311187.1566 -5.7316 -5.7961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE AT STEP 84500 WRITING COORDINATES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 84500 TO 310 KELVIN. PRESSURE: 84500 -178.517 -202.397 27.5931 -202.397 -486.386 246.956 27.5931 246.956 496.358 GPRESSURE: 84500 -231.669 -287.213 55.1709 -325.692 -280.795 305.479 -32.3121 165.904 332.394 PRESSAVG: 84500 6.06417 -4.43801 -4.99425 -4.43801 -16.1338 -46.2696 -4.99425 -46.2696 -2.4419 GPRESSAVG: 84500 5.0827 -3.39449 -4.34432 -6.43065 -14.9287 -45.3484 -3.72592 -49.6778 -2.3936 TIMING: 84500 CPU: 721.734, 0.00849138/step Wall: 721.734, 0.00849138/step, 0.0365601 hours remaining, 3790.597656 MB of memory in use. ENERGY: 84500 1909.6209 10286.1276 6847.4129 73.4079 -67932.6021 -656.3005 0.0000 0.0000 22028.2845 -27444.0487 311.3453 -49472.3332 -27141.5265 308.6927 -56.1817 -60.0232 310989.4596 -4.1705 -4.0799 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 726.874 LDB: ============== END OF LOAD BALANCING =============== 726.874 LDB: =============== DONE WITH MIGRATION ================ 726.875 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 727.214 LDB: Largest compute 2947 load 0.041268 is 13.8% of average load 0.298808 LDB: Average compute 0.010236 is 3.4% of average load 0.298808 LDB: TIME 727.216 LOAD: AVG 0.298808 MAX 0.326533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.6 MB LDB: TIME 727.219 LOAD: AVG 0.298808 MAX 0.326533 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: TIME 727.222 LOAD: AVG 0.298808 MAX 0.315227 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: ============== END OF LOAD BALANCING =============== 727.224 LDB: =============== DONE WITH MIGRATION ================ 727.227 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 -345.929 118.441 -92.1151 118.441 -606.108 -298.859 -92.1151 -298.859 -510.012 GPRESSURE: 85000 -410.855 -121.92 -21.6712 212.698 -433.428 -284.78 -218.349 -305.441 -548.734 PRESSAVG: 85000 20.2795 5.71425 49.3098 5.71425 1.90396 -70.3158 49.3098 -70.3158 14.7141 GPRESSAVG: 85000 19.5084 7.58796 50.6886 8.57557 1.60538 -69.6854 47.7142 -69.7459 14.7959 TIMING: 85000 CPU: 726.031, 0.00859527/step Wall: 726.031, 0.00859527/step, 0.0358136 hours remaining, 3790.597656 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 1911.2121 10403.2479 6849.1502 82.8654 -67848.5984 -710.5047 0.0000 0.0000 21950.4058 -27362.2217 310.2445 -49312.6275 -27239.9380 311.2001 -487.3496 -464.3386 311186.7296 12.2992 11.9699 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 376.47 36.7175 236.117 36.7175 65.2696 -66.3401 236.117 -66.3401 -334.112 GPRESSURE: 85500 344.229 41.7088 146.253 112.044 112.738 41.5625 269.585 -256.398 -322.681 PRESSAVG: 85500 9.08306 -35.1936 -82.9618 -35.1936 15.2743 -39.9983 -82.9618 -39.9983 -8.24844 GPRESSAVG: 85500 8.64936 -34.6374 -81.5176 -34.5802 14.8986 -41.0729 -82.8031 -38.5043 -7.71114 TIMING: 85500 CPU: 730.26, 0.00845663/step Wall: 730.26, 0.00845664/step, 0.0340615 hours remaining, 3790.597656 MB of memory in use. ENERGY: 85500 1921.6272 10282.6319 6871.0795 78.0614 -67672.3424 -673.0013 0.0000 0.0000 22012.7447 -27179.1989 311.1256 -49191.9437 -26987.7147 310.8799 35.8761 44.7618 312610.6559 5.3697 5.2789 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 257.728 84.0338 106.793 84.0338 689.333 -302.198 106.793 -302.198 37.4056 GPRESSURE: 86000 272.255 97.6554 12.133 82.4405 650.639 -143.602 8.86948 -280.086 155.372 PRESSAVG: 86000 5.20821 -32.9284 85.2289 -32.9284 -1.65134 -55.0752 85.2289 -55.0752 1.23709 GPRESSAVG: 86000 5.54107 -30.6075 84.7297 -33.8842 -2.9241 -53.613 85.9954 -54.5739 -0.164682 TIMING: 86000 CPU: 734.485, 0.00844966/step Wall: 734.485, 0.00844966/step, 0.0328598 hours remaining, 3790.597656 MB of memory in use. ENERGY: 86000 1863.9123 10442.3875 6892.7697 81.4963 -67508.5066 -614.9295 0.0000 0.0000 21773.4811 -27069.3891 307.7439 -48842.8702 -26989.2825 311.3522 328.1556 359.4221 311728.8783 1.5980 0.8174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE AT STEP 86500 WRITING COORDINATES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 86500 TO 310 KELVIN. PRESSURE: 86500 62.0269 -93.8867 263.582 -93.8867 754.574 -241.133 263.582 -241.133 153.987 GPRESSURE: 86500 8.3919 -78.7492 126.525 -16.6998 832.189 -249.88 246.568 -242.513 317.342 PRESSAVG: 86500 6.79433 0.922592 -4.20572 0.922592 -17.9844 -9.83198 -4.20572 -9.83198 -11.8471 GPRESSAVG: 86500 6.73882 -0.0832845 -4.21957 0.930043 -17.3606 -11.5251 -4.23814 -11.4055 -11.2865 TIMING: 86500 CPU: 738.752, 0.00853491/step Wall: 738.752, 0.00853491/step, 0.0320059 hours remaining, 3790.597656 MB of memory in use. ENERGY: 86500 1907.2808 10260.7516 6866.7308 69.6799 -67901.7433 -493.5895 0.0000 0.0000 21917.3050 -27373.5848 309.7767 -49290.8898 -27233.0291 310.3898 323.5293 385.9745 310922.7388 -7.6790 -7.3028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 740.47 LDB: ============== END OF LOAD BALANCING =============== 740.47 LDB: =============== DONE WITH MIGRATION ================ 740.471 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 740.813 LDB: Largest compute 3108 load 0.041025 is 13.7% of average load 0.298755 LDB: Average compute 0.010235 is 3.4% of average load 0.298755 LDB: TIME 740.816 LOAD: AVG 0.298755 MAX 0.324646 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.6 MB LDB: TIME 740.819 LOAD: AVG 0.298755 MAX 0.324646 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: TIME 740.823 LOAD: AVG 0.298755 MAX 0.315125 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: ============== END OF LOAD BALANCING =============== 740.825 LDB: =============== DONE WITH MIGRATION ================ 740.827 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87000 TO 310 KELVIN. PRESSURE: 87000 -103.12 -403.509 -30.4047 -403.509 148.538 -195.917 -30.4047 -195.917 44.5642 GPRESSURE: 87000 -90.4432 -410.828 -195.037 -374.439 148.529 -163.577 34.2542 -202.335 26.8354 PRESSAVG: 87000 -8.74467 30.6955 0.22329 30.6955 1.07265 55.2273 0.22329 55.2273 -14.4718 GPRESSAVG: 87000 -10.2275 33.7554 1.90119 30.7016 1.82396 56.1966 0.635485 56.9047 -14.4479 TIMING: 87000 CPU: 743.026, 0.00854811/step Wall: 743.026, 0.00854811/step, 0.0308682 hours remaining, 3790.597656 MB of memory in use. ENERGY: 87000 1889.5195 10355.1834 6844.7051 83.8421 -68001.8869 -595.3766 0.0000 0.0000 21885.9891 -27538.0242 309.3341 -49424.0133 -27455.6397 310.7239 29.9943 28.3072 311408.1852 -7.3813 -7.6171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE AT STEP 87500 WRITING COORDINATES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 87500 TO 310 KELVIN. PRESSURE: 87500 -732.599 153.102 334.001 153.102 -414.63 -38.9591 334.001 -38.9591 -1041.75 GPRESSURE: 87500 -695.832 -143.036 255.756 91.8789 -422.67 -117.058 289.343 -224.356 -1020.67 PRESSAVG: 87500 13.0172 -50.4132 -42.9792 -50.4132 -3.88883 -34.8475 -42.9792 -34.8475 -2.70845 GPRESSAVG: 87500 12.9447 -51.2234 -41.6176 -51.4981 -5.28115 -35.3737 -44.734 -32.5319 -0.768978 TIMING: 87500 CPU: 747.283, 0.00851303/step Wall: 747.283, 0.00851303/step, 0.0295591 hours remaining, 3790.597656 MB of memory in use. ENERGY: 87500 1844.1144 10270.3952 6802.4000 82.9713 -67719.4181 -774.5728 0.0000 0.0000 21798.5784 -27695.5317 308.0986 -49494.1101 -27501.5302 309.5772 -729.6583 -713.0589 311612.6433 2.1400 2.2982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87500 WRITING COORDINATES TO DCD FILE AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88000 TO 310 KELVIN. PRESSURE: 88000 1317.41 -62.1911 -139.08 -62.1911 528.95 181.757 -139.08 181.757 -85.6408 GPRESSURE: 88000 1181.37 -71.2915 -304.189 -141.461 600.131 132.422 139.835 65.4965 -73.7173 PRESSAVG: 88000 2.08225 105.168 -7.5256 105.168 -7.33706 -21.9961 -7.5256 -21.9961 -6.0452 GPRESSAVG: 88000 3.75225 105.863 -7.85598 106.499 -10.9093 -22.6285 -11.7957 -23.0214 -5.92804 TIMING: 88000 CPU: 751.532, 0.00849876/step Wall: 751.532, 0.00849876/step, 0.0283292 hours remaining, 3790.597656 MB of memory in use. ENERGY: 88000 1864.8918 10359.5495 6779.8659 76.0002 -68070.6195 -436.0880 0.0000 0.0000 21976.7671 -27449.6331 310.6171 -49426.4002 -27269.4074 309.3475 586.9049 569.2627 311123.8298 -3.7667 -4.3617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 754.099 LDB: ============== END OF LOAD BALANCING =============== 754.099 LDB: =============== DONE WITH MIGRATION ================ 754.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 754.443 LDB: Largest compute 2917 load 0.042138 is 14.1% of average load 0.298659 LDB: Average compute 0.010223 is 3.4% of average load 0.298659 LDB: TIME 754.447 LOAD: AVG 0.298659 MAX 0.324444 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.6 MB LDB: TIME 754.449 LOAD: AVG 0.298659 MAX 0.324444 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: TIME 754.452 LOAD: AVG 0.298659 MAX 0.314979 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: ============== END OF LOAD BALANCING =============== 754.456 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 754.459 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 -275.509 -308.764 -81.6989 -308.764 116.964 116.295 -81.6989 116.295 323.107 GPRESSURE: 88500 -37.1042 -84.2729 66.8986 -146.191 -110.103 127.141 -134.957 22.0447 342.714 PRESSAVG: 88500 11.5516 17.9838 -28.8106 17.9838 9.93704 11.5936 -28.8106 11.5936 -3.82935 GPRESSAVG: 88500 12.3034 21.2298 -29.5139 18.887 9.90885 14.4073 -30.2297 11.7637 -3.23797 TIMING: 88500 CPU: 755.799, 0.00853442/step Wall: 755.799, 0.00853442/step, 0.0272627 hours remaining, 3790.597656 MB of memory in use. ENERGY: 88500 1870.0699 10432.3318 6890.2841 82.9105 -67924.4251 -556.9812 0.0000 0.0000 21935.0519 -27270.7581 310.0275 -49205.8100 -26975.7525 309.8919 54.8542 65.1689 310637.6899 5.8864 6.3248 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 -68.2935 -452.049 96.9186 -452.049 -251.629 -329.423 96.9186 -329.423 -571.098 GPRESSURE: 89000 -19.5062 -618.633 54.9028 -178.545 -361.134 -333.133 58.5803 -566.352 -511.431 PRESSAVG: 89000 -5.42183 -8.6676 -3.46369 -8.6676 12.9002 -31.9259 -3.46369 -31.9259 14.9328 GPRESSAVG: 89000 -7.74713 -6.96075 -3.06188 -7.63802 11.5052 -29.8955 -3.90428 -29.5888 13.4785 TIMING: 89000 CPU: 760.019, 0.00844024/step Wall: 760.019, 0.00844024/step, 0.0257896 hours remaining, 3790.597656 MB of memory in use. ENERGY: 89000 1881.1281 10400.7407 6847.9520 70.6781 -68033.0560 -456.8122 0.0000 0.0000 22222.9439 -27066.4252 314.0966 -49289.3691 -26881.2111 312.4149 -297.0067 -297.3571 311939.1492 7.4704 5.7455 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE AT STEP 89500 WRITING COORDINATES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 89500 TO 310 KELVIN. PRESSURE: 89500 208.823 381.642 -145.535 381.642 -174.52 -389.442 -145.535 -389.442 -584.705 GPRESSURE: 89500 108.094 332.637 -76.7542 364.798 -183.103 -352.214 -75.7991 -499.543 -466.778 PRESSAVG: 89500 -6.54524 7.36202 -32.3116 7.36202 -8.9632 -48.4765 -32.3116 -48.4765 -5.27382 GPRESSAVG: 89500 -5.68396 7.32962 -32.413 8.92716 -8.15635 -48.7915 -33.3145 -48.0431 -3.58556 TIMING: 89500 CPU: 764.256, 0.00847355/step Wall: 764.256, 0.00847355/step, 0.0247145 hours remaining, 3790.597656 MB of memory in use. ENERGY: 89500 1883.3132 10457.6173 6833.7355 70.5621 -68189.5415 -346.4988 0.0000 0.0000 21768.4480 -27522.3641 307.6728 -49290.8121 -27482.8217 311.3181 -183.4675 -180.5957 311800.8084 -6.9274 -5.8086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 767.669 LDB: ============== END OF LOAD BALANCING =============== 767.67 LDB: =============== DONE WITH MIGRATION ================ 767.671 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 768.011 LDB: Largest compute 117 load 0.039498 is 13.2% of average load 0.299309 LDB: Average compute 0.010260 is 3.4% of average load 0.299309 LDB: TIME 768.013 LOAD: AVG 0.299309 MAX 0.332867 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.6 MB LDB: TIME 768.016 LOAD: AVG 0.299309 MAX 0.332867 PROXIES: TOTAL 1111 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: TIME 768.019 LOAD: AVG 0.299309 MAX 0.315657 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: ============== END OF LOAD BALANCING =============== 768.022 LDB: =============== DONE WITH MIGRATION ================ 768.025 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 -724.967 -309.279 -154.603 -309.279 -265.248 71.5939 -154.603 71.5939 -142.231 GPRESSURE: 90000 -585.658 -258.621 -220.885 -292.261 -330.329 283.035 -178.987 180.156 -32.2708 PRESSAVG: 90000 -4.5443 5.70994 7.29392 5.70994 -1.18232 22.328 7.29392 22.328 5.36226 GPRESSAVG: 90000 -3.81094 4.36812 5.97493 7.91011 -1.08406 20.9746 6.88321 22.3813 3.22563 TIMING: 90000 CPU: 768.516, 0.00851945/step Wall: 768.516, 0.00851945/step, 0.0236651 hours remaining, 3790.597656 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 1949.1357 10331.6465 6868.9976 86.9006 -68156.3511 -511.8286 0.0000 0.0000 22096.7959 -27334.7033 312.3136 -49431.4992 -27066.0914 309.6392 -377.4817 -316.0859 310119.0888 -0.1215 -0.5565 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 -133.726 -169.845 24.7227 -169.845 50.8478 61.9235 24.7227 61.9235 -150.234 GPRESSURE: 90500 -59.7609 -167.762 25.9471 -78.6029 200.623 -3.21435 -119.542 157.434 -353.752 PRESSAVG: 90500 1.93717 20.1318 3.09294 20.1318 -1.47037 -4.40071 3.09294 -4.40071 -3.23373 GPRESSAVG: 90500 4.69052 18.9214 3.42449 18.9469 -2.22566 -4.86019 2.36402 -2.23964 -3.87944 TIMING: 90500 CPU: 772.747, 0.00846148/step Wall: 772.747, 0.00846148/step, 0.0223289 hours remaining, 3790.597656 MB of memory in use. ENERGY: 90500 1867.4482 10422.3130 6866.9401 79.4131 -67639.9264 -741.6595 0.0000 0.0000 21995.7780 -27149.6934 310.8858 -49145.4714 -26976.4736 310.9438 -77.7040 -70.9635 311675.1542 -0.9223 -0.4715 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 -581.7 103.374 210.067 103.374 -364.77 -238.169 210.067 -238.169 -1193.27 GPRESSURE: 91000 -571.534 29.0273 234.098 298.586 -250.522 -175.688 56.9504 -266.868 -1238.09 PRESSAVG: 91000 6.01334 -12.8815 -14.0426 -12.8815 -7.44175 -20.8492 -14.0426 -20.8492 -3.46735 GPRESSAVG: 91000 3.1083 -13.493 -13.3747 -14.2771 -7.7501 -20.5896 -12.0758 -19.1309 -4.60877 TIMING: 91000 CPU: 776.964, 0.00843559/step Wall: 776.964, 0.00843559/step, 0.021089 hours remaining, 3790.597656 MB of memory in use. ENERGY: 91000 1858.8267 10308.1048 6826.5805 71.9312 -67696.5851 -869.9962 0.0000 0.0000 22080.4677 -27420.6703 312.0828 -49501.1381 -27239.5378 310.4647 -713.2470 -686.7145 311969.6119 -1.6319 -3.0835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 781.212 LDB: ============== END OF LOAD BALANCING =============== 781.212 LDB: =============== DONE WITH MIGRATION ================ 781.213 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 781.55 LDB: Largest compute 1040 load 0.041657 is 13.9% of average load 0.298958 LDB: Average compute 0.010246 is 3.4% of average load 0.298958 LDB: TIME 781.552 LOAD: AVG 0.298958 MAX 0.326431 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.6 MB LDB: TIME 781.555 LOAD: AVG 0.298958 MAX 0.326431 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: TIME 781.557 LOAD: AVG 0.298958 MAX 0.315261 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: ============== END OF LOAD BALANCING =============== 781.559 LDB: =============== DONE WITH MIGRATION ================ 781.561 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 91500 WRITING COORDINATES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 91500 TO 310 KELVIN. PRESSURE: 91500 -615.42 -138.803 -6.24494 -138.803 -271.707 219.818 -6.24494 219.818 -671.368 GPRESSURE: 91500 -666.271 -37.2889 10.4366 -219.314 -142.083 124.198 52.4809 245.381 -690.726 PRESSAVG: 91500 -1.52848 17.0897 24.3657 17.0897 -0.553014 3.08918 24.3657 3.08918 15.3135 GPRESSAVG: 91500 -0.719349 18.1564 23.4595 15.9079 -1.83064 1.30964 24.5975 2.65695 13.9365 TIMING: 91500 CPU: 781.212, 0.00849518/step Wall: 781.212, 0.00849518/step, 0.0200581 hours remaining, 3790.597656 MB of memory in use. ENERGY: 91500 1886.1340 10278.4914 6841.7513 83.6850 -67802.3179 -793.2665 0.0000 0.0000 21864.9970 -27640.5257 309.0374 -49505.5227 -27498.3492 309.1154 -519.4982 -499.6934 311697.1530 4.4107 3.7955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91500 WRITING COORDINATES TO DCD FILE AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92000 TO 310 KELVIN. PRESSURE: 92000 -252.183 -160.094 -279.42 -160.094 -563.172 287.053 -279.42 287.053 -153.285 GPRESSURE: 92000 -321.672 -26.7315 -229.453 76.8722 -384.178 380.69 -214.995 120.223 -209.239 PRESSAVG: 92000 2.76545 4.14628 9.15596 4.14628 -8.5728 19.8849 9.15596 19.8849 -10.7267 GPRESSAVG: 92000 1.78125 0.945501 10.0624 5.60175 -7.6365 22.1862 7.66796 17.3644 -11.3585 TIMING: 92000 CPU: 785.451, 0.00847812/step Wall: 785.451, 0.00847812/step, 0.0188403 hours remaining, 3790.597656 MB of memory in use. ENERGY: 92000 1866.9514 10303.9694 6878.6840 95.6481 -68019.6607 -576.4135 0.0000 0.0000 22081.5750 -27369.2463 312.0985 -49450.8212 -27130.7080 308.9577 -322.8802 -305.0298 311009.8075 -5.5114 -5.7379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE AT STEP 92500 WRITING COORDINATES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 92500 TO 310 KELVIN. PRESSURE: 92500 386.444 -29.9072 311.306 -29.9072 421.243 -336.006 311.306 -336.006 297.638 GPRESSURE: 92500 455.754 -34.524 274.728 22.4249 306.883 -198.439 266.201 -347.292 407.45 PRESSAVG: 92500 8.28828 3.38579 63.6212 3.38579 -7.77914 -70.147 63.6212 -70.147 5.70929 GPRESSAVG: 92500 8.05563 2.44328 62.4923 3.99006 -7.96379 -69.1831 63.355 -71.8535 4.88598 TIMING: 92500 CPU: 789.708, 0.00851461/step Wall: 789.708, 0.00851461/step, 0.0177388 hours remaining, 3790.597656 MB of memory in use. ENERGY: 92500 1852.5283 10358.6450 6861.1087 84.4609 -67723.0235 -541.5397 0.0000 0.0000 21913.0165 -27194.8038 309.7161 -49107.8203 -27041.1895 310.0739 368.4417 390.0292 310913.0815 2.0728 1.6593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 794.809 LDB: ============== END OF LOAD BALANCING =============== 794.809 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 794.811 LDB: ============= START OF LOAD BALANCING ============== 795.148 LDB: Largest compute 128 load 0.040976 is 13.8% of average load 0.297387 LDB: Average compute 0.010222 is 3.4% of average load 0.297387 LDB: TIME 795.151 LOAD: AVG 0.297387 MAX 0.331002 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.6 MB LDB: TIME 795.153 LOAD: AVG 0.297387 MAX 0.331002 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: TIME 795.157 LOAD: AVG 0.297387 MAX 0.313677 PROXIES: TOTAL 1106 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3790.6 MB LDB: ============== END OF LOAD BALANCING =============== 795.16 LDB: =============== DONE WITH MIGRATION ================ 795.163 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 526.879 116.146 322.155 116.146 -454.963 -59.6667 322.155 -59.6667 396.061 GPRESSURE: 93000 515.932 -37.4565 382.697 136.753 -563.712 -133.436 223.942 148.835 501.227 PRESSAVG: 93000 7.96622 -12.7194 -4.31767 -12.7194 -7.46342 -34.204 -4.31767 -34.204 12.6068 GPRESSAVG: 93000 8.52671 -13.9005 -4.4995 -11.9008 -9.46806 -31.8063 -3.82323 -32.2254 10.8521 TIMING: 93000 CPU: 793.966, 0.00851585/step Wall: 793.966, 0.00851585/step, 0.0165586 hours remaining, 3790.597656 MB of memory in use. ENERGY: 93000 1903.0068 10281.5517 6828.7635 74.0540 -67859.3141 -642.4488 0.0000 0.0000 21827.7544 -27586.6324 308.5110 -49414.3868 -27407.7982 309.9165 155.9924 151.1490 312030.9795 4.3699 3.3036 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 -164.59 -53.3602 288.118 -53.3602 -423.381 389.102 288.118 389.102 -701.284 GPRESSURE: 93500 -122.556 -52.5116 204.723 -127.706 -359.217 390.042 223.01 318.231 -742.476 PRESSAVG: 93500 2.65416 23.1728 28.2458 23.1728 8.76802 31.3387 28.2458 31.3387 0.0513464 GPRESSAVG: 93500 3.24296 25.0442 26.355 22.5705 11.2824 32.1166 29.1708 31.1975 0.68791 TIMING: 93500 CPU: 798.156, 0.00837886/step Wall: 798.156, 0.00837886/step, 0.0151285 hours remaining, 3796.597656 MB of memory in use. ENERGY: 93500 1863.3172 10316.6195 6818.5618 87.3816 -67656.7399 -645.2512 0.0000 0.0000 21956.2024 -27259.9085 310.3265 -49216.1109 -27058.6209 309.1394 -429.7514 -408.0830 310895.8735 3.8245 5.0711 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 -120.562 199.633 -25.1735 199.633 -70.9462 115.112 -25.1735 115.112 150.135 GPRESSURE: 94000 31.0411 113.787 -127.596 258.145 -212.159 236.211 61.6938 355.427 182.528 PRESSAVG: 94000 1.78332 42.5957 31.8881 42.5957 3.31399 -5.33203 31.8881 -5.33203 -1.9997 GPRESSAVG: 94000 2.70145 41.8348 31.9217 41.3291 2.73108 -4.42867 33.0328 -4.02083 -2.54703 TIMING: 94000 CPU: 802.38, 0.00844781/step Wall: 802.38, 0.00844781/step, 0.0140797 hours remaining, 3796.597656 MB of memory in use. ENERGY: 94000 1807.2777 10397.8542 6848.6752 67.7416 -67643.6637 -634.9097 0.0000 0.0000 21914.9720 -27242.0526 309.7437 -49157.0246 -27069.0810 310.2333 -13.7913 0.4698 311887.7115 1.0325 0.9618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE AT STEP 94500 WRITING COORDINATES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94500 TO 310 KELVIN. PRESSURE: 94500 -54.1215 25.1686 27.0477 25.1686 2.25038 34.6612 27.0477 34.6612 152.416 GPRESSURE: 94500 16.8641 172.575 144.055 131.363 64.7644 -56.2277 -28.8892 -165.572 161.547 PRESSAVG: 94500 -2.83723 62.6104 29.6841 62.6104 2.76334 -40.9621 29.6841 -40.9621 -3.31486 GPRESSAVG: 94500 -3.69988 63.0087 31.4009 62.8769 3.34644 -42.0681 29.4628 -40.4919 -1.58656 TIMING: 94500 CPU: 806.592, 0.00842385/step Wall: 806.592, 0.00842386/step, 0.0128698 hours remaining, 3796.597656 MB of memory in use. ENERGY: 94500 1892.4997 10263.0181 6830.8629 92.9739 -67835.0322 -524.1290 0.0000 0.0000 21965.1613 -27314.6452 310.4531 -49279.8065 -27201.3807 310.4509 33.5149 81.0584 310963.2306 -1.1296 -0.6467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 808.307 LDB: ============== END OF LOAD BALANCING =============== 808.307 LDB: =============== DONE WITH MIGRATION ================ 808.308 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 808.646 LDB: Largest compute 1040 load 0.041192 is 13.8% of average load 0.298193 LDB: Average compute 0.010238 is 3.4% of average load 0.298193 LDB: TIME 808.649 LOAD: AVG 0.298193 MAX 0.323811 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.6 MB LDB: TIME 808.651 LOAD: AVG 0.298193 MAX 0.323811 PROXIES: TOTAL 1106 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3796.6 MB LDB: TIME 808.653 LOAD: AVG 0.298193 MAX 0.314522 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3796.6 MB LDB: ============== END OF LOAD BALANCING =============== 808.656 LDB: =============== DONE WITH MIGRATION ================ 808.658 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 -683.606 -160.114 -302.434 -160.114 -421.932 215.014 -302.434 215.014 337.317 GPRESSURE: 95000 -562.854 -113.209 -304.215 -127.911 -434.335 180.239 -397.991 265.609 206.522 PRESSAVG: 95000 6.1572 56.107 36.9108 56.107 17.7577 -8.73753 36.9108 -8.73753 2.118 GPRESSAVG: 95000 4.21527 56.2015 37.2651 57.1402 18.282 -8.46086 34.4391 -9.37087 1.84472 TIMING: 95000 CPU: 810.82, 0.00845602/step Wall: 810.82, 0.00845602/step, 0.0117445 hours remaining, 3796.597656 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 1857.1896 10416.5877 6803.3609 78.4059 -67758.3287 -704.5623 0.0000 0.0000 21821.5804 -27485.7665 308.4237 -49307.3469 -27357.4970 309.1226 -256.0737 -263.5557 311063.0415 8.6776 8.1140 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 142.748 -64.2229 384.568 -64.2229 482.548 515.781 384.568 515.781 780.667 GPRESSURE: 95500 284.411 -88.2599 573.049 -217.813 413.139 351.881 18.6467 374.897 682.723 PRESSAVG: 95500 12.5424 -19.8556 0.107397 -19.8556 17.1689 -18.2928 0.107397 -18.2928 -6.3876 GPRESSAVG: 95500 10.9159 -20.2944 1.41291 -19.8503 18.0683 -17.8682 -0.805752 -19.1041 -4.7598 TIMING: 95500 CPU: 815.076, 0.00851226/step Wall: 815.076, 0.00851226/step, 0.0106403 hours remaining, 3796.597656 MB of memory in use. ENERGY: 95500 1871.1288 10340.8404 6880.9786 88.9934 -68050.3500 -491.5651 0.0000 0.0000 21862.2493 -27497.7246 308.9985 -49359.9739 -27416.7496 309.5187 468.6543 460.0912 309855.8924 7.7746 8.0748 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 587.281 -93.8061 85.557 -93.8061 -125.015 3.47312 85.557 3.47312 -5.45173 GPRESSURE: 96000 449.874 -99.9237 19.6401 -28.2933 -91.8762 -57.0868 41.667 117.282 153.084 PRESSAVG: 96000 2.12516 -21.6545 -0.234524 -21.6545 -5.07552 9.45024 -0.234523 9.45024 0.571623 GPRESSAVG: 96000 1.08223 -24.7291 -1.46521 -19.1135 -1.31797 8.36201 0.0222102 9.2025 1.4999 TIMING: 96000 CPU: 819.345, 0.00853793/step Wall: 819.345, 0.00853793/step, 0.00948659 hours remaining, 3796.597656 MB of memory in use. ENERGY: 96000 1865.6988 10343.9641 6793.2864 84.4445 -67862.8653 -422.4824 0.0000 0.0000 21743.2738 -27454.6801 307.3170 -49197.9539 -27377.8910 309.6756 152.2714 170.3604 310392.0707 -0.7929 0.4214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 821.915 LDB: ============== END OF LOAD BALANCING =============== 821.916 LDB: =============== DONE WITH MIGRATION ================ 821.916 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 822.257 LDB: Largest compute 128 load 0.038322 is 12.8% of average load 0.299804 LDB: Average compute 0.010286 is 3.4% of average load 0.299804 LDB: TIME 822.26 LOAD: AVG 0.299804 MAX 0.330674 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.6 MB LDB: TIME 822.263 LOAD: AVG 0.299804 MAX 0.330674 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3796.6 MB LDB: TIME 822.265 LOAD: AVG 0.299804 MAX 0.316202 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3796.6 MB LDB: ============== END OF LOAD BALANCING =============== 822.268 LDB: =============== DONE WITH MIGRATION ================ 822.271 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 108.179 -373.206 -58.2602 -373.206 447.7 139.326 -58.2602 139.326 -214.934 GPRESSURE: 96500 -51.7459 -339.978 18.9726 -255.284 490.994 251.83 2.17 -49.3024 -18.9428 PRESSAVG: 96500 -4.75335 -53.5482 -17.2919 -53.5482 -5.35076 -27.7424 -17.2919 -27.7424 23.3091 GPRESSAVG: 96500 -4.88163 -54.9852 -16.4236 -52.5125 -3.87909 -27.003 -20.0702 -30.7514 23.2892 TIMING: 96500 CPU: 823.608, 0.00852695/step Wall: 823.608, 0.00852695/step, 0.00829009 hours remaining, 3796.597656 MB of memory in use. ENERGY: 96500 1791.4305 10240.8390 6903.3583 102.9933 -67927.4626 -581.4308 0.0000 0.0000 21887.3772 -27582.8950 309.3537 -49470.2722 -27395.0928 308.6792 113.6485 140.1018 309721.4553 4.4017 4.8428 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 301.523 43.8695 -68.1323 43.8695 154.257 -376.479 -68.1323 -376.479 -324.786 GPRESSURE: 97000 313.136 -17.9914 -128.742 66.085 23.7718 -267.88 -259.555 -262.69 -231.129 PRESSAVG: 97000 0.648358 23.5834 13.3734 23.5834 -9.45953 -53.3549 13.3734 -53.3549 4.2519 GPRESSAVG: 97000 -0.83759 25.1551 13.3092 24.7254 -9.21504 -53.4761 14.3258 -53.1386 5.41203 TIMING: 97000 CPU: 827.828, 0.00843938/step Wall: 827.828, 0.00843938/step, 0.00703282 hours remaining, 3796.597656 MB of memory in use. ENERGY: 97000 1873.6122 10308.3518 6828.7183 84.1935 -67853.2091 -646.2963 0.0000 0.0000 21830.5946 -27574.0348 308.5511 -49404.6294 -27532.4827 310.0289 43.6645 35.2594 311317.0506 -1.5198 -1.5469 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 264.159 70.6085 -48.5666 70.6085 -642.673 40.2744 -48.5666 40.2744 132.792 GPRESSURE: 97500 329.609 26.4494 -3.50292 -17.3504 -719.175 82.3413 -34.4486 -153.534 203.533 PRESSAVG: 97500 4.15903 19.4915 16.377 19.4915 13.126 -94.6839 16.377 -94.6839 16.6053 GPRESSAVG: 97500 1.72626 20.9065 16.1978 19.8779 14.5726 -92.8354 13.9598 -93.7308 16.9271 TIMING: 97500 CPU: 832.066, 0.00847556/step Wall: 832.066, 0.00847556/step, 0.00588581 hours remaining, 3796.597656 MB of memory in use. ENERGY: 97500 1832.6857 10334.4794 6840.5169 80.9592 -67795.9138 -722.0009 0.0000 0.0000 21948.2622 -27481.0112 310.2142 -49429.2735 -27326.1558 309.6156 -81.9074 -62.0109 309426.3855 11.2968 11.0753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 835.479 LDB: ============== END OF LOAD BALANCING =============== 835.479 LDB: =============== DONE WITH MIGRATION ================ 835.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 835.818 LDB: Largest compute 1788 load 0.040381 is 13.5% of average load 0.298790 LDB: Average compute 0.010287 is 3.4% of average load 0.298790 LDB: TIME 835.82 LOAD: AVG 0.29879 MAX 0.32533 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.6 MB LDB: TIME 835.823 LOAD: AVG 0.29879 MAX 0.32533 PROXIES: TOTAL 1107 MAXPE 15 MAXPATCH 16 RefineTorusLB MEM: 3796.6 MB LDB: TIME 835.827 LOAD: AVG 0.29879 MAX 0.315139 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3796.6 MB LDB: ============== END OF LOAD BALANCING =============== 835.829 LDB: =============== DONE WITH MIGRATION ================ 835.832 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 80.3884 -235.452 124.301 -235.452 120.067 -164.932 124.301 -164.932 303.528 GPRESSURE: 98000 80.247 -362.978 155.253 -160.328 105.402 -290.729 57.3361 -252.045 373.572 PRESSAVG: 98000 -31.3577 -18.782 9.62469 -18.782 -17.369 -17.6718 9.62469 -17.6718 2.40818 GPRESSAVG: 98000 -31.3512 -19.4513 9.95038 -15.4362 -15.8539 -17.4484 10.9188 -17.0748 2.52285 TIMING: 98000 CPU: 836.336, 0.00853991/step Wall: 836.336, 0.00853991/step, 0.0047444 hours remaining, 3796.597656 MB of memory in use. ENERGY: 98000 1878.6330 10264.7808 6863.6648 77.0745 -68169.3299 -447.3337 0.0000 0.0000 21966.2652 -27566.2453 310.4687 -49532.5105 -27360.5245 310.1954 167.9946 186.4068 309861.1190 -15.4395 -14.8941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE AT STEP 98500 WRITING COORDINATES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 98500 TO 310 KELVIN. PRESSURE: 98500 -152.106 462.271 62.3737 462.271 -114.961 -29.7006 62.3737 -29.7006 419.23 GPRESSURE: 98500 21.0119 627.759 145.305 373.976 -159.622 -270.851 41.1677 -54.6418 394.332 PRESSAVG: 98500 7.8571 -8.4719 27.7389 -8.4719 -4.65647 -27.2359 27.7389 -27.2359 -10.5613 GPRESSAVG: 98500 7.53027 -8.48851 29.4778 -6.43349 -4.99647 -28.9482 23.4834 -27.0939 -8.78378 TIMING: 98500 CPU: 840.584, 0.00849663/step Wall: 840.584, 0.00849663/step, 0.00354026 hours remaining, 3796.597656 MB of memory in use. ENERGY: 98500 1922.1791 10321.3179 6915.7498 86.9667 -67873.8175 -508.1624 0.0000 0.0000 22151.8607 -26983.9056 313.0919 -49135.7663 -26642.0061 309.2782 50.7208 85.2404 311617.3114 -2.4536 -2.0833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98500 WRITING COORDINATES TO DCD FILE AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99000 TO 310 KELVIN. PRESSURE: 99000 -286.208 20.2283 -122.905 20.2283 -618.181 -148.679 -122.905 -148.679 -405.752 GPRESSURE: 99000 -295.234 -85.5073 128.763 -60.2935 -492.538 -48.7156 -410.189 -108.213 -483.076 PRESSAVG: 99000 -6.52154 30.8613 2.45714 30.8613 5.9048 24.034 2.45714 24.034 -1.88266 GPRESSAVG: 99000 -4.64473 32.4497 0.430996 30.8117 4.1719 23.4468 4.78596 23.8297 -1.95086 TIMING: 99000 CPU: 844.848, 0.00852827/step Wall: 844.848, 0.00852827/step, 0.00236896 hours remaining, 3796.597656 MB of memory in use. ENERGY: 99000 1849.1990 10387.9049 6899.9149 95.5546 -67780.5233 -645.9446 0.0000 0.0000 21946.8502 -27247.0444 310.1943 -49193.8946 -27029.7272 311.7655 -436.7137 -423.6158 311287.2567 -0.8331 -0.8079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 849.118 LDB: ============== END OF LOAD BALANCING =============== 849.118 LDB: =============== DONE WITH MIGRATION ================ 849.119 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 849.463 LDB: Largest compute 2901 load 0.038967 is 13.0% of average load 0.298670 LDB: Average compute 0.010279 is 3.4% of average load 0.298670 LDB: TIME 849.466 LOAD: AVG 0.29867 MAX 0.323472 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.6 MB LDB: TIME 849.468 LOAD: AVG 0.29867 MAX 0.323472 PROXIES: TOTAL 1110 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3796.6 MB LDB: TIME 849.473 LOAD: AVG 0.29867 MAX 0.315075 PROXIES: TOTAL 1109 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3796.6 MB LDB: ============== END OF LOAD BALANCING =============== 849.476 LDB: =============== DONE WITH MIGRATION ================ 849.479 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 99500 WRITING COORDINATES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 99500 TO 310 KELVIN. PRESSURE: 99500 231.125 -76.4898 78.1856 -76.4898 -179.877 240.236 78.1856 240.236 316.956 GPRESSURE: 99500 270.919 -214.45 104.925 46.5442 -64.5633 149.319 -64.142 -2.41958 232.52 PRESSAVG: 99500 -5.07256 -82.6408 -7.36167 -82.6408 17.8737 51.764 -7.36167 51.764 -17.3377 GPRESSAVG: 99500 -3.23245 -80.5547 -8.76636 -82.7523 17.0977 50.5825 -8.31183 51.8718 -18.0336 TIMING: 99500 CPU: 849.126, 0.00855565/step Wall: 849.126, 0.00855565/step, 0.00118828 hours remaining, 3796.597656 MB of memory in use. ENERGY: 99500 1927.8779 10337.3376 6822.0044 73.9221 -67675.8482 -641.8357 0.0000 0.0000 21873.9918 -27282.5502 309.1645 -49156.5420 -27125.5290 310.5120 122.7346 146.2920 310567.5317 -1.5122 -1.3894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -633.362 -92.6306 72.6892 -92.6306 -1131.57 289.333 72.6892 289.333 -281.83 GPRESSURE: 100000 -557.655 75.8717 97.8435 45.8347 -1079.63 326.797 60.6902 232.903 -247.173 PRESSAVG: 100000 3.71165 -104.671 38.6718 -104.671 2.14846 71.7615 38.6718 71.7615 1.63321 GPRESSAVG: 100000 2.48475 -101.354 37.2503 -104.161 4.87899 69.9817 40.0327 69.7944 1.35425 TIMING: 100000 CPU: 853.339, 0.00842682/step Wall: 853.339, 0.00842682/step, 0 hours remaining, 3796.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 1919.3576 10370.2085 6905.2336 90.8361 -67854.7027 -711.4574 0.0000 0.0000 22210.9480 -27069.5763 313.9270 -49280.5243 -26698.3853 309.5526 -682.2536 -628.1516 311447.7437 2.4978 2.9060 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: 855.160522 CPUTime: 855.160522 Memory: 3796.597656 MB End of program Application 7846646 resources: utime ~109071s, stime ~450s, Rss ~45092, inblocks ~110426, outblocks ~944039