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 nid00196 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.079689 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppequil2.conf Info: Working in the current directory /work/users/tve045/TM19_popc128 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE equil1.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 74.8527 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 equil2.dcd Info: DCD FREQUENCY 500 Info: DCD FIRST STEP 500 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME equil2.xst Info: XST FREQUENCY 500 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME equil2 Info: RESTART FILENAME equil2 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 -0.000211143 0.000164182 8.08667e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: CONSTANT AREA PRESSURE CONTROL ACTIVE Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-05 Info: PME EWALD COEFFICIENT 0.226635 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 72 80 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.9_CRAY-XT-MPI.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-05 Info: MAX ITERATIONS : 400 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1394462340 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil1.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 5120 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: 1.10198 Info: TIME FOR READING PDB FILE: 0.109034 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32301 ATOMS Info: 27060 BONDS Info: 37456 ANGLES Info: 44986 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25694 RIGID BONDS Info: 71209 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 = 188787 amu Info: TOTAL CHARGE = 6.7763e-06 e Info: MASS DENSITY = 1.00664 g/cm^3 Info: ATOM DENSITY = 0.103719 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.59708 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000443935 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.250036 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000454187 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000199795 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 -0.0307724 -0.00265794 0.00946078 Info: LARGEST PATCH (39) HAS 414 ATOMS Info: Startup phase 4 took 0.0242531 s, 3326.9 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 0.00733089 s, 3326.9 MB of memory in use Info: Startup phase 6 took 0.00602818 s, 3326.9 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.010237 s, 3326.9 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 0.00798702 s, 3326.9 MB of memory in use Info: Startup phase 9 took 0.000262976 s, 3326.9 MB of memory in use Info: Startup phase 10 took 7.48634e-05 s, 3326.9 MB of memory in use Info: Finished startup at 1.90438 s, 3326.9 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. Info: useSync: 1 useProxySync: 0 PRESSURE: 0 600.792 119.883 169.896 119.883 -110.477 359.833 169.896 359.833 -390.81 GPRESSURE: 0 440.989 236.424 80.196 213.406 31.658 326.613 92.4459 370.773 -325.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1790.2097 10444.8303 6818.1210 85.1867 -67732.1239 -715.4286 0.0000 0.0000 21907.7503 -27401.4546 309.6373 -49309.2049 -27225.9598 309.6373 33.1683 49.1291 311427.7504 33.1683 49.1291 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 2.02233 LDB: ============== END OF LOAD BALANCING =============== 2.02328 LDB: =============== DONE WITH MIGRATION ================ 2.0243 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.42352 LDB: Largest compute 1554 load 0.088951 is 37.6% of average load 0.236382 LDB: Average compute 0.009714 is 4.1% of average load 0.236382 LDB: Partitioning computes with target load 0.023638 LDB: Partitioning compute 159 with load 0.058402 by 3 LDB: Partitioning compute 1818 with load 0.085080 by 4 LDB: Partitioning compute 1832 with load 0.029452 by 2 LDB: Partitioning compute 103 with load 0.049033 by 3 LDB: Partitioning compute 586 with load 0.070091 by 3 LDB: Partitioning compute 600 with load 0.026219 by 2 LDB: Partitioning compute 152 with load 0.054566 by 3 LDB: Partitioning compute 1664 with load 0.080213 by 4 LDB: Partitioning compute 1668 with load 0.027369 by 2 LDB: Partitioning compute 1678 with load 0.026777 by 2 LDB: Partitioning compute 116 with load 0.053105 by 3 LDB: Partitioning compute 872 with load 0.079639 by 4 LDB: Partitioning compute 876 with load 0.025040 by 2 LDB: Partitioning compute 886 with load 0.025747 by 2 LDB: Partitioning compute 96 with load 0.049609 by 3 LDB: Partitioning compute 432 with load 0.081722 by 4 LDB: Partitioning compute 436 with load 0.024197 by 2 LDB: Partitioning compute 446 with load 0.031204 by 2 LDB: Partitioning compute 139 with load 0.049528 by 3 LDB: Partitioning compute 1378 with load 0.071808 by 4 LDB: Partitioning compute 1392 with load 0.028227 by 2 LDB: Partitioning compute 102 with load 0.057379 by 3 LDB: Partitioning compute 564 with load 0.088159 by 4 LDB: Partitioning compute 568 with load 0.024055 by 2 LDB: Partitioning compute 578 with load 0.037028 by 2 LDB: Partitioning compute 117 with load 0.044874 by 2 LDB: Partitioning compute 894 with load 0.066285 by 3 LDB: Partitioning compute 111 with load 0.047559 by 3 LDB: Partitioning compute 762 with load 0.068606 by 3 LDB: Partitioning compute 165 with load 0.050228 by 3 LDB: Partitioning compute 1950 with load 0.073981 by 4 LDB: Partitioning compute 1964 with load 0.027787 by 2 LDB: Partitioning compute 138 with load 0.051903 by 3 LDB: Partitioning compute 1356 with load 0.078670 by 4 LDB: Partitioning compute 1360 with load 0.024370 by 2 LDB: Partitioning compute 1370 with load 0.035644 by 2 LDB: Partitioning compute 89 with load 0.048883 by 3 LDB: Partitioning compute 278 with load 0.070627 by 3 LDB: Partitioning compute 292 with load 0.029212 by 2 LDB: Partitioning compute 166 with load 0.045113 by 2 LDB: Partitioning compute 1972 with load 0.066588 by 3 LDB: Partitioning compute 1986 with load 0.024279 by 2 LDB: Partitioning compute 90 with load 0.052543 by 3 LDB: Partitioning compute 300 with load 0.075250 by 4 LDB: Partitioning compute 314 with load 0.029776 by 2 LDB: Partitioning compute 110 with load 0.049678 by 3 LDB: Partitioning compute 740 with load 0.068363 by 3 LDB: Partitioning compute 104 with load 0.052201 by 3 LDB: Partitioning compute 608 with load 0.078892 by 4 LDB: Partitioning compute 612 with load 0.024070 by 2 LDB: Partitioning compute 622 with load 0.033103 by 2 LDB: Partitioning compute 145 with load 0.053318 by 3 LDB: Partitioning compute 1510 with load 0.087166 by 4 LDB: Partitioning compute 1514 with load 0.024086 by 2 LDB: Partitioning compute 1524 with load 0.029548 by 2 LDB: Partitioning compute 131 with load 0.048798 by 3 LDB: Partitioning compute 1202 with load 0.074784 by 4 LDB: Partitioning compute 1206 with load 0.025925 by 2 LDB: Partitioning compute 1216 with load 0.027879 by 2 LDB: Partitioning compute 107 with load 0.056738 by 3 LDB: Partitioning compute 674 with load 0.087127 by 4 LDB: Partitioning compute 678 with load 0.028198 by 2 LDB: Partitioning compute 688 with load 0.028871 by 2 LDB: Partitioning compute 93 with load 0.052796 by 3 LDB: Partitioning compute 366 with load 0.082097 by 4 LDB: Partitioning compute 370 with load 0.026565 by 2 LDB: Partitioning compute 380 with load 0.029530 by 2 LDB: Partitioning compute 136 with load 0.052761 by 3 LDB: Partitioning compute 1312 with load 0.075338 by 4 LDB: Partitioning compute 1326 with load 0.027407 by 2 LDB: Partitioning compute 124 with load 0.053707 by 3 LDB: Partitioning compute 1048 with load 0.079358 by 4 LDB: Partitioning compute 1052 with load 0.027684 by 2 LDB: Partitioning compute 1062 with load 0.029441 by 2 LDB: Partitioning compute 157 with load 0.047978 by 3 LDB: Partitioning compute 1774 with load 0.070628 by 3 LDB: Partitioning compute 1788 with load 0.025767 by 2 LDB: Partitioning compute 97 with load 0.054748 by 3 LDB: Partitioning compute 454 with load 0.079956 by 4 LDB: Partitioning compute 468 with load 0.030610 by 2 LDB: Partitioning compute 101 with load 0.051599 by 3 LDB: Partitioning compute 542 with load 0.085269 by 4 LDB: Partitioning compute 546 with load 0.023907 by 2 LDB: Partitioning compute 556 with load 0.028931 by 2 LDB: Partitioning compute 118 with load 0.049251 by 3 LDB: Partitioning compute 916 with load 0.069074 by 3 LDB: Partitioning compute 122 with load 0.045793 by 2 LDB: Partitioning compute 1004 with load 0.082494 by 4 LDB: Partitioning compute 1008 with load 0.026906 by 2 LDB: Partitioning compute 1018 with load 0.028075 by 2 LDB: Partitioning compute 146 with load 0.051910 by 3 LDB: Partitioning compute 1532 with load 0.071301 by 4 LDB: Partitioning compute 1546 with load 0.028264 by 2 LDB: Partitioning compute 143 with load 0.055343 by 3 LDB: Partitioning compute 1466 with load 0.072844 by 4 LDB: Partitioning compute 1480 with load 0.028553 by 2 LDB: Partitioning compute 167 with load 0.045648 by 2 LDB: Partitioning compute 1994 with load 0.071921 by 4 LDB: Partitioning compute 2008 with load 0.024285 by 2 LDB: Partitioning compute 164 with load 0.050426 by 3 LDB: Partitioning compute 1928 with load 0.070093 by 3 LDB: Partitioning compute 1932 with load 0.024065 by 2 LDB: Partitioning compute 1942 with load 0.026650 by 2 LDB: Partitioning compute 153 with load 0.052510 by 3 LDB: Partitioning compute 1686 with load 0.084472 by 4 LDB: Partitioning compute 1690 with load 0.025949 by 2 LDB: Partitioning compute 1700 with load 0.027303 by 2 LDB: Partitioning compute 88 with load 0.049502 by 3 LDB: Partitioning compute 256 with load 0.081155 by 4 LDB: Partitioning compute 270 with load 0.027145 by 2 LDB: Partitioning compute 125 with load 0.046821 by 2 LDB: Partitioning compute 1070 with load 0.075323 by 4 LDB: Partitioning compute 1084 with load 0.024840 by 2 LDB: Partitioning compute 109 with load 0.045210 by 2 LDB: Partitioning compute 718 with load 0.067972 by 3 LDB: Partitioning compute 160 with load 0.055216 by 3 LDB: Partitioning compute 1840 with load 0.086341 by 4 LDB: Partitioning compute 1854 with load 0.030828 by 2 LDB: Partitioning compute 130 with load 0.050896 by 3 LDB: Partitioning compute 1180 with load 0.070639 by 3 LDB: Partitioning compute 1194 with load 0.027494 by 2 LDB: Partitioning compute 132 with load 0.052689 by 3 LDB: Partitioning compute 1224 with load 0.081724 by 4 LDB: Partitioning compute 1228 with load 0.025175 by 2 LDB: Partitioning compute 1238 with load 0.033217 by 2 LDB: Partitioning compute 151 with load 0.044687 by 2 LDB: Partitioning compute 1642 with load 0.067692 by 3 LDB: Partitioning compute 1656 with load 0.024406 by 2 LDB: Partitioning compute 87 with load 0.047827 by 3 LDB: Partitioning compute 234 with load 0.068063 by 3 LDB: Partitioning compute 248 with load 0.031495 by 2 LDB: Partitioning compute 95 with load 0.055646 by 3 LDB: Partitioning compute 410 with load 0.082282 by 4 LDB: Partitioning compute 414 with load 0.024979 by 2 LDB: Partitioning compute 424 with load 0.034801 by 2 LDB: Partitioning compute 128 with load 0.044679 by 2 LDB: Partitioning compute 1136 with load 0.068006 by 3 LDB: Partitioning compute 1150 with load 0.025521 by 2 LDB: Partitioning compute 137 with load 0.052692 by 3 LDB: Partitioning compute 1334 with load 0.076826 by 4 LDB: Partitioning compute 1348 with load 0.028173 by 2 LDB: Partitioning compute 120 with load 0.057622 by 3 LDB: Partitioning compute 960 with load 0.083556 by 4 LDB: Partitioning compute 964 with load 0.025185 by 2 LDB: Partitioning compute 974 with load 0.026556 by 2 LDB: Partitioning compute 158 with load 0.054345 by 3 LDB: Partitioning compute 1796 with load 0.087192 by 4 LDB: Partitioning compute 1810 with load 0.026610 by 2 LDB: Partitioning compute 129 with load 0.052194 by 3 LDB: Partitioning compute 1158 with load 0.083801 by 4 LDB: Partitioning compute 1162 with load 0.024113 by 2 LDB: Partitioning compute 1172 with load 0.030496 by 2 LDB: Partitioning compute 123 with load 0.056205 by 3 LDB: Partitioning compute 1026 with load 0.070761 by 3 LDB: Partitioning compute 1040 with load 0.025966 by 2 LDB: Partitioning compute 114 with load 0.049024 by 3 LDB: Partitioning compute 828 with load 0.072484 by 4 LDB: Partitioning compute 842 with load 0.025671 by 2 LDB: Partitioning compute 144 with load 0.050293 by 3 LDB: Partitioning compute 1488 with load 0.080025 by 4 LDB: Partitioning compute 1492 with load 0.024618 by 2 LDB: Partitioning compute 1502 with load 0.031606 by 2 LDB: Partitioning compute 141 with load 0.052653 by 3 LDB: Partitioning compute 1422 with load 0.084476 by 4 LDB: Partitioning compute 1436 with load 0.032585 by 2 LDB: Partitioning compute 148 with load 0.053081 by 3 LDB: Partitioning compute 1576 with load 0.076706 by 4 LDB: Partitioning compute 156 with load 0.049979 by 3 LDB: Partitioning compute 1752 with load 0.069181 by 3 LDB: Partitioning compute 91 with load 0.057990 by 3 LDB: Partitioning compute 322 with load 0.087101 by 4 LDB: Partitioning compute 326 with load 0.026393 by 2 LDB: Partitioning compute 336 with load 0.033942 by 2 LDB: Partitioning compute 112 with load 0.049305 by 3 LDB: Partitioning compute 784 with load 0.068818 by 3 LDB: Partitioning compute 798 with load 0.023956 by 2 LDB: Partitioning compute 94 with load 0.053851 by 3 LDB: Partitioning compute 388 with load 0.075141 by 4 LDB: Partitioning compute 402 with load 0.032120 by 2 LDB: Partitioning compute 135 with load 0.051712 by 3 LDB: Partitioning compute 1290 with load 0.076646 by 4 LDB: Partitioning compute 1304 with load 0.028415 by 2 LDB: Partitioning compute 162 with load 0.050778 by 3 LDB: Partitioning compute 1884 with load 0.066708 by 3 LDB: Partitioning compute 1898 with load 0.023721 by 2 LDB: Partitioning compute 163 with load 0.041344 by 2 LDB: Partitioning compute 1906 with load 0.061300 by 3 LDB: Partitioning compute 1920 with load 0.023703 by 2 LDB: Partitioning compute 147 with load 0.060374 by 3 LDB: Partitioning compute 1554 with load 0.088951 by 4 LDB: Partitioning compute 1558 with load 0.026547 by 2 LDB: Partitioning compute 1568 with load 0.028309 by 2 LDB: Partitioning compute 149 with load 0.055841 by 3 LDB: Partitioning compute 1598 with load 0.079948 by 4 LDB: Partitioning compute 1612 with load 0.026236 by 2 LDB: Partitioning compute 126 with load 0.053973 by 3 LDB: Partitioning compute 1092 with load 0.072744 by 4 LDB: Partitioning compute 1106 with load 0.031301 by 2 LDB: Partitioning compute 142 with load 0.053905 by 3 LDB: Partitioning compute 1444 with load 0.078577 by 4 LDB: Partitioning compute 1458 with load 0.027502 by 2 LDB: Partitioning compute 108 with load 0.059994 by 3 LDB: Partitioning compute 696 with load 0.087396 by 4 LDB: Partitioning compute 700 with load 0.027177 by 2 LDB: Partitioning compute 710 with load 0.030657 by 2 LDB: Partitioning compute 86 with load 0.051225 by 3 LDB: Partitioning compute 212 with load 0.080772 by 4 LDB: Partitioning compute 216 with load 0.025600 by 2 LDB: Partitioning compute 226 with load 0.035139 by 2 LDB: Partitioning compute 105 with load 0.054056 by 3 LDB: Partitioning compute 630 with load 0.083252 by 4 LDB: Partitioning compute 634 with load 0.026169 by 2 LDB: Partitioning compute 644 with load 0.030547 by 2 LDB: Partitioning compute 121 with load 0.049848 by 3 LDB: Partitioning compute 982 with load 0.072081 by 4 LDB: Partitioning compute 986 with load 0.024934 by 2 LDB: Partitioning compute 996 with load 0.024840 by 2 LDB: Partitioning compute 150 with load 0.049644 by 3 LDB: Partitioning compute 1620 with load 0.067431 by 3 LDB: Partitioning compute 115 with load 0.052773 by 3 LDB: Partitioning compute 850 with load 0.072888 by 4 LDB: Partitioning compute 864 with load 0.026116 by 2 LDB: Partitioning compute 100 with load 0.054708 by 3 LDB: Partitioning compute 520 with load 0.079003 by 4 LDB: Partitioning compute 534 with load 0.033318 by 2 LDB: Partitioning compute 99 with load 0.046209 by 2 LDB: Partitioning compute 498 with load 0.072875 by 4 LDB: Partitioning compute 512 with load 0.030065 by 2 LDB: Partitioning compute 127 with load 0.054162 by 3 LDB: Partitioning compute 1114 with load 0.072342 by 4 LDB: Partitioning compute 1128 with load 0.032421 by 2 LDB: Partitioning compute 113 with load 0.049456 by 3 LDB: Partitioning compute 806 with load 0.077374 by 4 LDB: Partitioning compute 810 with load 0.024494 by 2 LDB: Partitioning compute 92 with load 0.054448 by 3 LDB: Partitioning compute 344 with load 0.087172 by 4 LDB: Partitioning compute 358 with load 0.034062 by 2 LDB: Partitioning compute 85 with load 0.053757 by 3 LDB: Partitioning compute 190 with load 0.078497 by 4 LDB: Partitioning compute 194 with load 0.026270 by 2 LDB: Partitioning compute 204 with load 0.032340 by 2 LDB: Partitioning compute 106 with load 0.045892 by 2 LDB: Partitioning compute 652 with load 0.073122 by 4 LDB: Partitioning compute 666 with load 0.023902 by 2 LDB: Partitioning compute 98 with load 0.048416 by 3 LDB: Partitioning compute 476 with load 0.068297 by 3 LDB: Partitioning compute 490 with load 0.031044 by 2 LDB: Partitioning compute 84 with load 0.056906 by 3 LDB: Partitioning compute 168 with load 0.084159 by 4 LDB: Partitioning compute 172 with load 0.025859 by 2 LDB: Partitioning compute 182 with load 0.032665 by 2 LDB: Partitioning compute 119 with load 0.052416 by 3 LDB: Partitioning compute 938 with load 0.073978 by 4 LDB: Partitioning compute 952 with load 0.024524 by 2 LDB: Partitioning compute 161 with load 0.057397 by 3 LDB: Partitioning compute 1862 with load 0.085359 by 4 LDB: Partitioning compute 1866 with load 0.027289 by 2 LDB: Partitioning compute 1876 with load 0.029711 by 2 LDB: Partitioning compute 154 with load 0.059352 by 3 LDB: Partitioning compute 1708 with load 0.077459 by 4 LDB: Partitioning compute 1712 with load 0.026420 by 2 LDB: Partitioning compute 1722 with load 0.029460 by 2 LDB: Partitioning compute 140 with load 0.048784 by 3 LDB: Partitioning compute 1400 with load 0.073606 by 4 LDB: Partitioning compute 1404 with load 0.024876 by 2 LDB: Partitioning compute 1414 with load 0.029060 by 2 LDB: Partitioning compute 134 with load 0.049298 by 3 LDB: Partitioning compute 1268 with load 0.071689 by 4 LDB: Partitioning compute 1272 with load 0.024040 by 2 LDB: Partitioning compute 1282 with load 0.025456 by 2 LDB: Partitioning compute 155 with load 0.044806 by 2 LDB: Partitioning compute 1730 with load 0.067463 by 3 LDB: Partitioning compute 1744 with load 0.024050 by 2 LDB: Partitioning compute 133 with load 0.057558 by 3 LDB: Partitioning compute 1246 with load 0.081159 by 4 LDB: Partitioning compute 1260 with load 0.036034 by 2 LDB: Increased migratable compute count from 2352 to 2846 LDB: Largest unpartitionable compute is 0.014999 LDB: ============== END OF LOAD BALANCING =============== 2.42847 LDB: =============== DONE WITH MIGRATION ================ 2.43368 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0125271 s/step 0.0724948 days/ns 3326.9 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.53637 LDB: ============== END OF LOAD BALANCING =============== 2.53651 LDB: =============== DONE WITH MIGRATION ================ 2.53755 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.93484 LDB: Largest compute 3073 load 0.026484 is 11.3% of average load 0.234558 LDB: Average compute 0.007979 is 3.4% of average load 0.234558 LDB: TIME 2.93712 LOAD: AVG 0.234558 MAX 0.395064 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3326.9 MB LDB: TIME 2.94649 LOAD: AVG 0.234558 MAX 0.281036 PROXIES: TOTAL 1020 MAXPE 19 MAXPATCH 17 TorusLB MEM: 3326.9 MB LDB: ============== END OF LOAD BALANCING =============== 2.95402 LDB: =============== DONE WITH MIGRATION ================ 2.95806 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0124186 s/step 0.0718669 days/ns 3344.9 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.33909 LDB: Largest compute 3034 load 0.035413 is 11.8% of average load 0.300891 LDB: Average compute 0.010362 is 3.4% of average load 0.300891 LDB: TIME 3.34127 LOAD: AVG 0.300891 MAX 0.372993 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3392.9 MB LDB: TIME 3.34243 LOAD: AVG 0.300891 MAX 0.372993 PROXIES: TOTAL 1020 MAXPE 19 MAXPATCH 17 RefineTorusLB MEM: 3392.9 MB LDB: TIME 3.38777 LOAD: AVG 0.300891 MAX 0.317429 PROXIES: TOTAL 1160 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3392.9 MB LDB: ============== END OF LOAD BALANCING =============== 3.39167 LDB: =============== DONE WITH MIGRATION ================ 3.39579 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00958522 s/step 0.05547 days/ns 3392.9 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.7848 LDB: Largest compute 1580 load 0.036508 is 12.0% of average load 0.303484 LDB: Average compute 0.010407 is 3.4% of average load 0.303484 LDB: TIME 3.78784 LOAD: AVG 0.303484 MAX 0.363618 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3398.9 MB LDB: TIME 3.78923 LOAD: AVG 0.303484 MAX 0.363618 PROXIES: TOTAL 1160 MAXPE 18 MAXPATCH 18 RefineTorusLB MEM: 3398.9 MB LDB: TIME 3.80397 LOAD: AVG 0.303484 MAX 0.320124 PROXIES: TOTAL 1156 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3398.9 MB LDB: ============== END OF LOAD BALANCING =============== 3.80625 LDB: =============== DONE WITH MIGRATION ================ 3.80913 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0095774 s/step 0.0554248 days/ns 3398.9 MB memory Info: Benchmark time: 128 CPUs 0.00850433 s/step 0.0492148 days/ns 3398.9 MB memory Info: Benchmark time: 128 CPUs 0.00853895 s/step 0.0494152 days/ns 3398.9 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, 3567.809 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.002 seconds, 3567.809 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 -78.4266 195.8 -58.5984 195.8 111.209 -329.992 -58.5984 -329.992 1450.06 GPRESSURE: 500 1.12938 57.2908 -67.6242 174.037 -44.5921 -246.361 -116.055 -201.636 1609.33 PRESSAVG: 500 -33.0084 0.715945 -3.18717 0.715945 5.89741 29.7947 -3.18717 29.7947 5.66758 GPRESSAVG: 500 -32.7274 -0.805351 -2.02131 0.854231 5.96912 31.1235 0.118597 30.885 6.73831 TIMING: 500 CPU: 4.81549, 0.00953911/step Wall: 4.81549, 0.00953912/step, 0.263651 hours remaining, 3567.808594 MB of memory in use. ENERGY: 500 1852.0775 10399.5885 6860.1502 89.1137 -68006.7856 -604.9525 0.0000 0.0000 22161.2352 -27249.5731 313.2200 -49410.8082 -27029.3104 308.9534 494.2820 521.9566 310521.1866 -7.1478 -6.6733 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 0.003 seconds, 3616.078 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, 3616.078 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 22.4347 39.1953 -204.812 39.1953 402.196 -246.626 -204.812 -246.626 -129.246 GPRESSURE: 1000 85.6436 -47.6593 -222.5 -79.688 296.638 -121.356 85.3269 -64.9371 -64.8923 PRESSAVG: 1000 -125.458 -61.2729 1.66177 -61.2729 -37.852 21.1668 1.66177 21.1668 -5.66896 GPRESSAVG: 1000 -125.044 -62.6285 0.830884 -64.9582 -37.1871 23.047 4.66305 19.1437 -4.40601 TIMING: 1000 CPU: 9.07868, 0.00852639/step Wall: 9.07868, 0.00852639/step, 0.234476 hours remaining, 3616.078125 MB of memory in use. ENERGY: 1000 1831.2050 10307.6717 6878.1516 81.9043 -68001.7020 -504.9498 0.0000 0.0000 22071.5440 -27336.1751 311.9523 -49407.7191 -27144.7434 309.0598 98.4616 105.7963 311335.2375 -56.3264 -55.5456 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 0.012 seconds, 3652.215 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, 3652.215 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 -343.542 -78.5465 -3.70791 -78.5465 -75.8845 -80.8091 -3.70791 -80.8091 441.414 GPRESSURE: 1500 -323.547 -195.201 -0.887983 -79.6854 -116.461 -115.015 79.3939 -170.537 400.319 PRESSAVG: 1500 15.7882 3.44099 2.66904 3.44099 75.1935 31.1178 2.66904 31.1178 11.8427 GPRESSAVG: 1500 16.2597 5.11082 4.66293 4.20921 73.6565 31.2879 3.73728 31.7886 13.4801 TIMING: 1500 CPU: 13.3562, 0.00855501/step Wall: 13.3562, 0.00855501/step, 0.234075 hours remaining, 3652.214844 MB of memory in use. ENERGY: 1500 1837.2942 10346.5283 6900.0079 83.0481 -67566.9315 -678.8478 0.0000 0.0000 21773.2558 -27305.6450 307.7364 -49078.9008 -27147.3211 309.5196 7.3294 -13.2298 310846.2858 34.2748 34.4654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 17.1157 LDB: ============== END OF LOAD BALANCING =============== 17.1158 LDB: =============== DONE WITH MIGRATION ================ 17.1168 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.4596 LDB: Largest compute 2928 load 0.037586 is 12.6% of average load 0.298572 LDB: Average compute 0.010187 is 3.4% of average load 0.298572 LDB: TIME 17.462 LOAD: AVG 0.298572 MAX 0.332655 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3652.21 MB LDB: TIME 17.4641 LOAD: AVG 0.298572 MAX 0.332655 PROXIES: TOTAL 1156 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3652.21 MB LDB: TIME 17.4698 LOAD: AVG 0.298572 MAX 0.314972 PROXIES: TOTAL 1154 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3652.21 MB LDB: ============== END OF LOAD BALANCING =============== 17.4724 LDB: =============== DONE WITH MIGRATION ================ 17.4754 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, 3676.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.003 seconds, 3676.215 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 629.739 -233.681 235.615 -233.681 516.573 3.86959 235.615 3.86959 -150.323 GPRESSURE: 2000 587.426 -246.422 201.912 -55.3775 551.888 -57.8568 290.417 162.913 -144.569 PRESSAVG: 2000 -24.1533 70.0711 17.3614 70.0711 -57.056 -28.4755 17.3614 -28.4755 12.6242 GPRESSAVG: 2000 -23.7551 69.1366 18.9486 70.0629 -57.1951 -27.8704 16.337 -29.5458 12.2932 TIMING: 2000 CPU: 17.6754, 0.00863847/step Wall: 17.6754, 0.00863847/step, 0.235158 hours remaining, 3676.214844 MB of memory in use. ENERGY: 2000 1879.5468 10292.3461 6896.6381 72.1645 -68077.5576 -400.5157 0.0000 0.0000 21857.9593 -27479.4184 308.9336 -49337.3777 -27365.5557 309.2946 331.9964 331.5815 309893.0675 -22.8617 -22.8857 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, 3682.215 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, 3682.215 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 411.294 235.39 -148.378 235.39 194.032 282.475 -148.378 282.475 -920.03 GPRESSURE: 2500 374.994 138.327 -124.989 298.995 280.835 262.202 -328.397 234.139 -938.025 PRESSAVG: 2500 -5.14532 -52.2012 1.67687 -52.2012 -32.8143 65.2114 1.67687 65.2114 0.059547 GPRESSAVG: 2500 -6.44226 -53.1358 2.75344 -52.5237 -32.2888 66.3115 1.542 65.7144 0.426964 TIMING: 2500 CPU: 21.97, 0.00858915/step Wall: 21.97, 0.00858915/step, 0.232623 hours remaining, 3682.214844 MB of memory in use. ENERGY: 2500 1914.0717 10366.9401 6845.7843 96.6713 -67588.7027 -847.1178 0.0000 0.0000 22004.1866 -27208.1664 311.0003 -49212.3531 -27013.9316 308.5411 -104.9013 -94.0655 310022.3625 -12.6333 -12.7680 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 0.091 seconds, 3694.215 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 481.446 69.7147 -88.9213 69.7147 -56.167 384.159 -88.9213 384.159 -70.0654 GPRESSURE: 3000 475.532 -165.169 -39.023 118.79 56.2876 301.302 -257.856 299.019 -70.44 PRESSAVG: 3000 104.811 -3.96353 -48.7982 -3.96353 -9.63257 59.7609 -48.7982 59.7609 4.54089 GPRESSAVG: 3000 105.549 -5.50449 -50.2928 -1.83232 -9.26161 59.3747 -48.3814 62.0196 3.90796 TIMING: 3000 CPU: 26.4095, 0.00887908/step Wall: 26.4095, 0.00887908/step, 0.239242 hours remaining, 3694.214844 MB of memory in use. ENERGY: 3000 1865.7166 10452.0287 6964.0275 82.4953 -67973.1089 -507.6394 0.0000 0.0000 22039.4180 -27077.0622 311.4983 -49116.4801 -26949.5679 310.7870 118.4044 153.7932 310440.3328 33.2396 33.3985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 31.0354 LDB: ============== END OF LOAD BALANCING =============== 31.0355 LDB: =============== DONE WITH MIGRATION ================ 31.0365 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31.3808 LDB: Largest compute 1634 load 0.039434 is 13.1% of average load 0.300224 LDB: Average compute 0.010184 is 3.4% of average load 0.300224 LDB: TIME 31.384 LOAD: AVG 0.300224 MAX 0.327712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3694.21 MB LDB: TIME 31.3854 LOAD: AVG 0.300224 MAX 0.327712 PROXIES: TOTAL 1154 MAXPE 18 MAXPATCH 17 RefineTorusLB MEM: 3694.21 MB LDB: TIME 31.3914 LOAD: AVG 0.300224 MAX 0.316637 PROXIES: TOTAL 1148 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3694.21 MB LDB: ============== END OF LOAD BALANCING =============== 31.3934 LDB: =============== DONE WITH MIGRATION ================ 31.3959 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES The last position output (seq=3500) takes 0.004 seconds, 3694.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 3500 TO 310 KELVIN. PRESSURE: 3500 -280.286 48.3188 -222.334 48.3188 50.9621 547.275 -222.334 547.275 -651.618 GPRESSURE: 3500 -277.93 54.3463 -178.639 3.43917 148.213 494.161 -401.562 525.642 -723.612 PRESSAVG: 3500 -37.5794 -10.5182 -34.5704 -10.5182 -139.866 43.4777 -34.5704 43.4777 -5.2145 GPRESSAVG: 3500 -39.1733 -11.8162 -35.5775 -9.44257 -140.05 43.4375 -35.2402 44.3376 -5.81144 TIMING: 3500 CPU: 30.7149, 0.00861072/step Wall: 30.7149, 0.00861072/step, 0.230815 hours remaining, 3694.214844 MB of memory in use. ENERGY: 3500 1946.4398 10526.5552 6917.9691 85.3114 -67709.7385 -667.3413 0.0000 0.0000 21864.0982 -27036.7060 309.0203 -48900.8043 -26893.2817 310.7358 -293.6472 -284.4429 311386.4355 -60.8865 -61.6783 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.413 seconds, 3700.215 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 605.358 180.802 69.1761 180.802 609.961 -300.945 69.1761 -300.945 63.3845 GPRESSURE: 4000 576.502 96.8683 69.2255 216.98 685.893 -130.882 131.927 -359.988 60.3606 PRESSAVG: 4000 130.87 34.3977 5.61389 34.3977 -6.70979 29.6301 5.61389 29.6301 9.74518 GPRESSAVG: 4000 130.057 32.503 4.22704 34.6768 -7.22061 27.7419 5.36705 31.3471 9.87286 TIMING: 4000 CPU: 35.4113, 0.00939275/step Wall: 35.4113, 0.00939275/step, 0.250473 hours remaining, 3700.214844 MB of memory in use. ENERGY: 4000 1817.8532 10398.2555 6934.9039 82.7303 -67898.4953 -580.3758 0.0000 0.0000 21929.4584 -27315.6698 309.9441 -49245.1281 -27148.9038 309.5083 426.2345 440.9186 310318.9916 44.6351 44.2364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES The last position output (seq=4500) takes 0.003 seconds, 3712.215 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 -578.934 6.80614 85.2097 6.80614 -433.431 490.964 85.2097 490.964 -721.929 GPRESSURE: 4500 -620.585 -3.28392 -124.629 14.9252 -404.601 389.155 66.5727 551.898 -667.241 PRESSAVG: 4500 -44.1427 -16.8024 -0.718278 -16.8024 21.8672 19.5894 -0.718278 19.5894 -5.16955 GPRESSAVG: 4500 -43.8875 -18.6869 -2.25461 -16.0222 20.7433 18.9439 -1.40376 18.6835 -7.0157 TIMING: 4500 CPU: 39.6955, 0.00856845/step Wall: 39.6955, 0.00856845/step, 0.227302 hours remaining, 3712.214844 MB of memory in use. ENERGY: 4500 1895.4413 10419.4726 6950.1350 92.5985 -67696.6277 -699.2924 0.0000 0.0000 21841.8285 -27196.4443 308.7056 -49038.2728 -27120.1711 310.6362 -578.0980 -564.1422 311120.6399 -9.1484 -10.0533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 45.1602 LDB: ============== END OF LOAD BALANCING =============== 45.1604 LDB: =============== DONE WITH MIGRATION ================ 45.1613 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45.5015 LDB: Largest compute 1180 load 0.037905 is 12.7% of average load 0.299139 LDB: Average compute 0.010186 is 3.4% of average load 0.299139 LDB: TIME 45.5046 LOAD: AVG 0.299139 MAX 0.329127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3712.21 MB LDB: TIME 45.506 LOAD: AVG 0.299139 MAX 0.329127 PROXIES: TOTAL 1148 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3712.21 MB LDB: TIME 45.5113 LOAD: AVG 0.299139 MAX 0.315518 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3712.21 MB LDB: ============== END OF LOAD BALANCING =============== 45.5132 LDB: =============== DONE WITH MIGRATION ================ 45.5159 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.020 seconds, 3724.215 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 413.222 263.546 81.0227 263.546 594.913 -412.323 81.0227 -412.323 586.722 GPRESSURE: 5000 494.889 68.4657 255.667 277.588 555.815 -207.039 154.251 -414.902 592.293 PRESSAVG: 5000 89.1797 31.5307 -29.8679 31.5307 -17.362 -1.79087 -29.8679 -1.79087 9.69292 GPRESSAVG: 5000 91.0858 32.7329 -28.7091 30.6841 -17.7549 -1.9762 -30.4775 -3.01432 9.07179 TIMING: 5000 CPU: 43.9988, 0.00860667/step Wall: 43.9988, 0.00860667/step, 0.227121 hours remaining, 3724.214844 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 1850.0546 10428.2038 6851.4492 86.9379 -67738.7617 -556.7011 0.0000 0.0000 21838.5339 -27240.2836 308.6590 -49078.8174 -27065.3581 310.4029 531.6191 547.6658 311297.2186 27.1702 27.4676 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 -301.187 359.863 129.078 359.863 -401.575 24.9147 129.078 24.9147 -596.807 GPRESSURE: 5500 -374.558 258.298 122.877 507.668 -272.379 106.306 93.9003 95.5337 -572.768 PRESSAVG: 5500 76.3678 3.65165 -38.5837 3.65165 23.9848 1.31832 -38.5837 1.31832 -11.5044 GPRESSAVG: 5500 76.5379 3.40793 -35.8735 4.80944 23.6555 1.7223 -37.3874 3.17406 -12.0906 TIMING: 5500 CPU: 48.2475, 0.00849732/step Wall: 48.2475, 0.00849732/step, 0.223055 hours remaining, 3724.214844 MB of memory in use. ENERGY: 5500 1865.8570 10378.5341 6945.5139 81.9918 -67657.0069 -656.6462 0.0000 0.0000 21929.7737 -27111.9825 309.9486 -49041.7563 -26974.1570 310.4248 -433.1896 -406.5684 311332.3393 29.6161 29.3676 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 -171.233 -177.997 -145.846 -177.997 -202.58 -36.3148 -145.846 -36.3148 -157.753 GPRESSURE: 6000 -7.84399 6.72366 -68.1219 -263.375 -282.549 -22.513 14.9193 -212.908 -183.39 PRESSAVG: 6000 -110.833 -43.7973 -20.9473 -43.7973 -116.125 -39.956 -20.9473 -39.956 10.716 GPRESSAVG: 6000 -109.115 -43.4923 -19.5056 -43.004 -117.334 -38.8441 -19.659 -41.4635 8.5382 TIMING: 6000 CPU: 52.5071, 0.00851917/step Wall: 52.5071, 0.00851917/step, 0.222445 hours remaining, 3736.214844 MB of memory in use. ENERGY: 6000 1888.1021 10343.2183 6868.9224 78.7679 -67565.2086 -630.3366 0.0000 0.0000 21888.4792 -27128.0554 309.3649 -49016.5346 -26957.0605 310.2724 -177.1885 -157.9274 311637.9670 -72.0807 -72.6367 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 -343.085 -346.729 -20.725 -346.729 -115.517 30.8801 -20.725 30.8801 -395.66 GPRESSURE: 6500 -341.977 -317.976 66.073 -227.783 -39.4924 3.0556 -116.703 142.721 -459.347 PRESSAVG: 6500 -95.2111 -69.0427 -33.6673 -69.0427 -66.1776 -69.4762 -33.6673 -69.4762 -4.67658 GPRESSAVG: 6500 -96.2824 -69.3441 -34.9741 -70.9265 -68.1774 -69.7804 -35.5748 -72.1954 -3.98129 TIMING: 6500 CPU: 56.7896, 0.00856498/step Wall: 56.7896, 0.00856498/step, 0.222451 hours remaining, 3736.214844 MB of memory in use. ENERGY: 6500 1885.2199 10388.4941 6902.7415 86.0254 -67625.2008 -548.5394 0.0000 0.0000 21912.4976 -26998.7617 309.7044 -48911.2593 -26954.6026 311.1679 -284.7538 -280.2722 311813.5405 -55.3551 -56.1470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 58.8467 LDB: ============== END OF LOAD BALANCING =============== 58.8468 LDB: =============== DONE WITH MIGRATION ================ 58.8478 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59.1927 LDB: Largest compute 3199 load 0.037404 is 12.6% of average load 0.297938 LDB: Average compute 0.010180 is 3.4% of average load 0.297938 LDB: TIME 59.1958 LOAD: AVG 0.297938 MAX 0.340534 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3736.21 MB LDB: TIME 59.1976 LOAD: AVG 0.297938 MAX 0.340534 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.21 MB LDB: TIME 59.2036 LOAD: AVG 0.297938 MAX 0.314258 PROXIES: TOTAL 1149 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3736.21 MB LDB: ============== END OF LOAD BALANCING =============== 59.2056 LDB: =============== DONE WITH MIGRATION ================ 59.2084 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 -283.366 178.53 187.502 178.53 -650.011 -102.026 187.502 -102.026 -456.661 GPRESSURE: 7000 -310.992 181.606 61.1998 159.642 -649.369 -168.879 93.6468 155.528 -362.947 PRESSAVG: 7000 -126.663 -62.2719 -54.8095 -62.2719 -92.4844 -1.37338 -54.8095 -1.37338 -15.3072 GPRESSAVG: 7000 -125.598 -64.8774 -56.2122 -63.8273 -91.9904 -2.82877 -55.493 0.913256 -14.7777 TIMING: 7000 CPU: 61.103, 0.00862693/step Wall: 61.103, 0.00862693/step, 0.222862 hours remaining, 3736.214844 MB of memory in use. ENERGY: 7000 1888.9197 10343.2020 6934.4199 96.0453 -67583.2259 -709.1753 0.0000 0.0000 21821.8876 -27207.9267 308.4237 -49029.8143 -27150.2892 311.1467 -463.3460 -441.1029 311982.2865 -78.1516 -77.4552 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 490.107 20.169 -129.152 20.169 -4.5499 285.504 -129.152 285.504 -194.656 GPRESSURE: 7500 458.183 18.4309 -188.787 24.443 40.4975 424.755 -194.339 400.742 -142.36 PRESSAVG: 7500 -160.6 -22.9868 -6.83832 -22.9868 -0.891492 -66.7817 -6.83832 -66.7817 6.61288 GPRESSAVG: 7500 -159.543 -22.5533 -6.60646 -25.3992 -2.29063 -68.6503 -6.84922 -65.3428 6.59834 TIMING: 7500 CPU: 65.3675, 0.00852902/step Wall: 65.3675, 0.00852902/step, 0.219148 hours remaining, 3748.214844 MB of memory in use. ENERGY: 7500 1829.4990 10302.5255 6844.5797 92.2985 -67985.4069 -430.4872 0.0000 0.0000 21795.1211 -27551.8702 308.0454 -49346.9913 -27458.9603 309.8113 96.9668 118.7735 310373.6385 -51.6261 -51.7450 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 464.832 447.749 -42.3661 447.749 227.564 111.807 -42.3661 111.807 -675.258 GPRESSURE: 8000 453.436 319.269 -117.944 336.288 91.5461 95.4751 -87.343 318.837 -482.41 PRESSAVG: 8000 -125.661 18.2811 -59.394 18.2811 -45.7423 17.6089 -59.394 17.6089 -9.54212 GPRESSAVG: 8000 -125.825 19.0278 -56.9496 19.775 -46.1648 16.5196 -60.4764 16.608 -10.8385 TIMING: 8000 CPU: 69.6547, 0.00857436/step Wall: 69.6547, 0.00857437/step, 0.219123 hours remaining, 3754.214844 MB of memory in use. ENERGY: 8000 1858.0616 10468.7266 6871.2135 81.4300 -67854.9403 -595.5446 0.0000 0.0000 21801.9050 -27369.1482 308.1413 -49171.0533 -27180.1083 308.5447 5.7126 20.8576 310774.6875 -60.3150 -60.9428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 72.5665 LDB: ============== END OF LOAD BALANCING =============== 72.5667 LDB: =============== DONE WITH MIGRATION ================ 72.5676 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72.9096 LDB: Largest compute 109 load 0.038308 is 12.8% of average load 0.298204 LDB: Average compute 0.010215 is 3.4% of average load 0.298204 LDB: TIME 72.9128 LOAD: AVG 0.298204 MAX 0.333277 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3754.21 MB LDB: TIME 72.9143 LOAD: AVG 0.298204 MAX 0.333277 PROXIES: TOTAL 1149 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.21 MB LDB: TIME 72.9212 LOAD: AVG 0.298204 MAX 0.314524 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3754.21 MB LDB: ============== END OF LOAD BALANCING =============== 72.9236 LDB: =============== DONE WITH MIGRATION ================ 72.9257 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 -509.992 -97.3418 -227.731 -97.3418 -108.466 249.081 -227.731 249.081 8.4842 GPRESSURE: 8500 -358.588 -191.933 -214.166 62.6238 -174.628 94.363 -113.828 98.2623 9.95388 PRESSAVG: 8500 -113.239 2.84107 -13.0682 2.84107 -82.9954 -45.4052 -13.0682 -45.4052 2.12228 GPRESSAVG: 8500 -110.253 4.82483 -10.8856 1.52957 -82.2983 -43.1534 -13.4507 -46.0434 1.5804 TIMING: 8500 CPU: 73.9446, 0.00857977/step Wall: 73.9446, 0.00857977/step, 0.218069 hours remaining, 3760.214844 MB of memory in use. ENERGY: 8500 1888.0433 10391.4772 6866.3686 74.5431 -67767.6839 -559.2827 0.0000 0.0000 21716.6899 -27389.8445 306.9369 -49106.5344 -27271.8786 309.3721 -203.3244 -174.4205 311649.8094 -64.7041 -63.6571 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 -346.278 26.1231 -159.114 26.1231 380.353 187.994 -159.114 187.994 -409.671 GPRESSURE: 9000 -223.497 -76.8336 -251.842 -104.979 279.297 49.7294 -57.4503 275.313 -297.435 PRESSAVG: 9000 -164.946 -5.71876 -12.8266 -5.71876 10.1996 -0.710682 -12.8266 -0.710682 -6.9317 GPRESSAVG: 9000 -165.108 -6.90487 -12.7704 -5.45651 11.7883 -2.53961 -10.8444 -1.51747 -6.64926 TIMING: 9000 CPU: 78.2781, 0.00866707/step Wall: 78.2781, 0.00866707/step, 0.219084 hours remaining, 3760.343750 MB of memory in use. ENERGY: 9000 1889.4664 10371.7984 6895.9729 82.2351 -68015.8392 -553.5325 0.0000 0.0000 21778.0391 -27551.8598 307.8040 -49329.8989 -27517.2141 308.9464 -125.1986 -80.5453 310987.7478 -53.8925 -53.3228 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 156.12 -3.70034 211.583 -3.70034 -241.937 -47.2256 211.583 -47.2256 -446.593 GPRESSURE: 9500 149.906 59.1429 176.437 -103.872 -181.896 125.497 437.953 -60.5039 -430.444 PRESSAVG: 9500 -83.7978 -88.8394 32.8451 -88.8394 -7.04402 -13.9229 32.8451 -13.9229 0.262588 GPRESSAVG: 9500 -85.1983 -88.9165 31.6908 -88.685 -5.06016 -12.0101 34.7497 -15.2142 -0.379014 TIMING: 9500 CPU: 82.5749, 0.00859344/step Wall: 82.5749, 0.00859344/step, 0.216029 hours remaining, 3760.343750 MB of memory in use. ENERGY: 9500 1906.3488 10413.8193 6886.8481 86.1845 -67722.6266 -687.3935 0.0000 0.0000 22030.7286 -27086.0908 311.3754 -49116.8194 -26763.1198 308.7286 -177.4702 -154.1446 311539.8990 -30.1931 -30.2125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 86.3319 LDB: ============== END OF LOAD BALANCING =============== 86.332 LDB: =============== DONE WITH MIGRATION ================ 86.333 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 86.6697 LDB: Largest compute 1180 load 0.038536 is 12.9% of average load 0.298597 LDB: Average compute 0.010228 is 3.4% of average load 0.298597 LDB: TIME 86.6727 LOAD: AVG 0.298597 MAX 0.325146 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3760.34 MB LDB: TIME 86.6743 LOAD: AVG 0.298597 MAX 0.325146 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.34 MB LDB: TIME 86.6783 LOAD: AVG 0.298597 MAX 0.31496 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3760.34 MB LDB: ============== END OF LOAD BALANCING =============== 86.6809 LDB: =============== DONE WITH MIGRATION ================ 86.6837 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 -445.984 -180.506 -248.891 -180.506 177.111 -43.3419 -248.891 -43.3419 444.636 GPRESSURE: 10000 -248.157 -190.098 -169.737 -143.86 206.202 -99.2021 -238.214 -60.0828 281.971 PRESSAVG: 10000 -36.8883 -17.7582 -7.68619 -17.7582 61.7617 -9.80536 -7.68618 -9.80536 -8.45609 GPRESSAVG: 10000 -38.564 -19.1969 -6.15301 -15.2635 59.4635 -9.70176 -8.85889 -11.054 -9.5226 TIMING: 10000 CPU: 86.8582, 0.00856662/step Wall: 86.8582, 0.00856662/step, 0.214166 hours remaining, 3766.343750 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 1860.5292 10266.5559 6873.3716 98.0577 -67642.6386 -683.1871 0.0000 0.0000 21784.7255 -27442.5858 307.8985 -49227.3113 -27383.9106 311.3585 58.5878 80.0056 309885.7095 5.4724 3.7923 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 332.098 -208.689 163.342 -208.689 108.007 -168.239 163.342 -168.239 -520.46 GPRESSURE: 10500 260.909 -402.062 72.7618 -136.857 225.88 -30.5834 -10.4853 -172.579 -482.048 PRESSAVG: 10500 -38.364 -21.7328 -96.6165 -21.7328 -72.5413 -41.8274 -96.6165 -41.8274 8.56002 GPRESSAVG: 10500 -38.266 -21.2142 -96.8844 -21.2358 -74.3404 -42.4962 -98.3203 -41.1044 11.3144 TIMING: 10500 CPU: 91.1086, 0.00850089/step Wall: 91.1086, 0.00850089/step, 0.211342 hours remaining, 3766.343750 MB of memory in use. ENERGY: 10500 1932.7784 10326.8608 6844.5809 80.5839 -67664.8911 -662.7361 0.0000 0.0000 21950.1394 -27192.6838 310.2364 -49142.8232 -26967.5161 308.4328 -26.7851 1.5806 310196.6458 -34.1151 -33.7640 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 -65.7265 118.865 -256.09 118.865 159.401 -30.5088 -256.09 -30.5088 188.276 GPRESSURE: 11000 30.4131 152.541 -238.491 243.923 114.429 -194.711 -210.97 332.462 250.698 PRESSAVG: 11000 -37.8144 -43.2666 -39.8447 -43.2666 23.6741 -25.9512 -39.8447 -25.9512 -10.1336 GPRESSAVG: 11000 -37.4471 -45.2209 -41.1132 -40.6774 23.8856 -26.9264 -39.5456 -24.9278 -11.3583 TIMING: 11000 CPU: 95.3922, 0.00856719/step Wall: 95.3922, 0.00856719/step, 0.2118 hours remaining, 3766.343750 MB of memory in use. ENERGY: 11000 1847.8930 10368.0346 6949.7449 75.2788 -67706.7863 -677.5048 0.0000 0.0000 22009.4195 -27133.9203 311.0743 -49143.3397 -26868.7307 310.3396 93.9838 131.8465 311631.0228 -8.0913 -8.3066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 100.011 LDB: ============== END OF LOAD BALANCING =============== 100.012 LDB: =============== DONE WITH MIGRATION ================ 100.012 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 100.357 LDB: Largest compute 3123 load 0.037649 is 12.6% of average load 0.298729 LDB: Average compute 0.010225 is 3.4% of average load 0.298729 LDB: TIME 100.36 LOAD: AVG 0.298729 MAX 0.330684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3766.34 MB LDB: TIME 100.362 LOAD: AVG 0.298729 MAX 0.330684 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3766.34 MB LDB: TIME 100.369 LOAD: AVG 0.298729 MAX 0.315151 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3766.34 MB LDB: ============== END OF LOAD BALANCING =============== 100.372 LDB: =============== DONE WITH MIGRATION ================ 100.374 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 119.15 -61.4824 -86.5446 -61.4824 492.694 232.754 -86.5446 232.754 1280.28 GPRESSURE: 11500 281.019 46.8091 -224.036 20.2664 463.704 240.605 22.8317 322.108 1167.03 PRESSAVG: 11500 -75.3215 -6.91223 -60.1194 -6.91223 -59.3172 29.2468 -60.1194 29.2468 11.6124 GPRESSAVG: 11500 -76.9305 -6.68865 -59.3542 -6.01473 -59.5387 29.8417 -62.068 30.4827 11.1853 TIMING: 11500 CPU: 99.7023, 0.00862019/step Wall: 99.7023, 0.00862019/step, 0.211913 hours remaining, 3766.343750 MB of memory in use. ENERGY: 11500 1862.7044 10365.1436 6842.5791 75.5606 -67745.7069 -624.4817 0.0000 0.0000 21796.2924 -27427.9084 308.0620 -49224.2008 -27336.3042 310.9814 630.7075 637.2516 309994.2514 -41.0088 -41.7613 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 -260.184 2.31926 -322.791 2.31926 19.4447 64.7925 -322.791 64.7925 735.109 GPRESSURE: 12000 -184.236 -27.5782 -530.893 -254.101 33.7913 -63.1316 -246.084 37.4802 669.963 PRESSAVG: 12000 -49.4646 -13.6028 -37.5271 -13.6028 114.096 -66.508 -37.5271 -66.508 5.07697 GPRESSAVG: 12000 -49.5946 -10.2711 -36.8966 -13.7917 115.338 -66.2782 -38.4538 -65.9673 3.98292 TIMING: 12000 CPU: 103.966, 0.00852811/step Wall: 103.966, 0.00852811/step, 0.208465 hours remaining, 3766.343750 MB of memory in use. ENERGY: 12000 1870.2213 10311.2908 6822.8267 105.6418 -67966.3238 -436.6318 0.0000 0.0000 21916.6480 -27376.3269 309.7631 -49292.9749 -27223.4885 309.4305 164.7900 173.1729 311164.0760 23.2362 23.2422 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 -0.287438 -364.722 -101.605 -364.722 -134.396 -23.6129 -101.605 -23.6129 -241.751 GPRESSURE: 12500 17.3822 -309.694 35.3132 -151.887 -82.4434 -99.8083 -69.6557 31.7472 -266.04 PRESSAVG: 12500 -3.61254 -10.91 -74.6198 -10.91 -101.147 -0.798522 -74.6198 -0.798522 5.22831 GPRESSAVG: 12500 -6.08959 -13.1126 -74.0725 -7.55763 -101.568 0.322512 -74.4329 -2.69692 6.14698 TIMING: 12500 CPU: 108.256, 0.00857843/step Wall: 108.256, 0.00857843/step, 0.208504 hours remaining, 3772.343750 MB of memory in use. ENERGY: 12500 1870.8976 10344.5010 6860.6345 84.7580 -67483.9655 -756.6454 0.0000 0.0000 22007.9359 -27071.8838 311.0533 -49079.8197 -26816.9695 309.8026 -125.4780 -110.3672 310387.7092 -33.1770 -33.8367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 113.729 LDB: ============== END OF LOAD BALANCING =============== 113.729 LDB: =============== DONE WITH MIGRATION ================ 113.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 114.075 LDB: Largest compute 151 load 0.039685 is 13.3% of average load 0.299018 LDB: Average compute 0.010240 is 3.4% of average load 0.299018 LDB: TIME 114.078 LOAD: AVG 0.299018 MAX 0.330101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3772.34 MB LDB: TIME 114.08 LOAD: AVG 0.299018 MAX 0.330101 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3772.34 MB LDB: TIME 114.084 LOAD: AVG 0.299018 MAX 0.315131 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3772.34 MB LDB: ============== END OF LOAD BALANCING =============== 114.086 LDB: =============== DONE WITH MIGRATION ================ 114.088 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 -90.569 378.698 461.024 378.698 471.509 -146.568 461.024 -146.568 251.832 GPRESSURE: 13000 -184.133 382.427 509.283 386.579 580.824 -206.203 273.594 -327.078 272.455 PRESSAVG: 13000 81.4715 -31.2978 9.42938 -31.2978 13.3031 -13.007 9.42938 -13.007 20.6696 GPRESSAVG: 13000 81.0478 -31.0637 10.0098 -33.9524 12.728 -12.7101 9.71543 -14.3696 21.8754 TIMING: 13000 CPU: 112.557, 0.00860375/step Wall: 112.557, 0.00860375/step, 0.207924 hours remaining, 3772.343750 MB of memory in use. ENERGY: 13000 1870.5831 10451.3007 6844.8076 88.9426 -67746.0675 -629.2786 0.0000 0.0000 21930.7513 -27188.9609 309.9624 -49119.7122 -27130.4043 311.9195 210.9240 223.0489 310071.1530 38.4814 38.5504 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 57.9082 -77.4522 -259.709 -77.4522 647.159 -53.4542 -259.709 -53.4542 -254.373 GPRESSURE: 13500 55.2899 -76.5772 -200.063 31.7987 618.856 -5.78495 -91.7193 -23.7853 -155.721 PRESSAVG: 13500 151.394 -45.0053 -55.6537 -45.0053 -6.31137 10.5959 -55.6537 10.5959 12.4073 GPRESSAVG: 13500 151.09 -44.6108 -57.0646 -46.1487 -6.49522 10.2011 -56.5547 10.4545 13.8353 TIMING: 13500 CPU: 116.863, 0.00861202/step Wall: 116.863, 0.00861202/step, 0.206928 hours remaining, 3778.343750 MB of memory in use. ENERGY: 13500 1789.7414 10458.7301 6899.5902 82.4843 -67638.7036 -650.5043 0.0000 0.0000 21860.3206 -27198.3414 308.9669 -49058.6620 -27106.6999 311.2950 150.2315 172.8082 309744.7630 52.4967 52.8100 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 218.934 -43.7418 -452.713 -43.7418 -406.941 -140.263 -452.713 -140.263 -359.692 GPRESSURE: 14000 247.367 -47.5468 -391.493 119.094 -288.679 -32.1932 -300.681 -247.239 -387.098 PRESSAVG: 14000 -92.0872 -59.9087 -36.8306 -59.9087 -39.6322 -73.4706 -36.8306 -73.4706 1.16792 GPRESSAVG: 14000 -93.137 -58.6134 -33.734 -60.4724 -39.3806 -72.9725 -39.8112 -72.8555 0.664481 TIMING: 14000 CPU: 121.159, 0.00859097/step Wall: 121.159, 0.00859097/step, 0.205229 hours remaining, 3778.343750 MB of memory in use. ENERGY: 14000 1862.5897 10497.6410 6878.1275 78.0658 -67783.5922 -693.8564 0.0000 0.0000 22089.7396 -27071.2849 312.2095 -49161.0245 -26702.8546 309.4954 -182.5663 -142.8033 310533.9927 -43.5171 -43.9510 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 454.71 343.252 101.815 343.252 309.537 -512.932 101.815 -512.932 181.629 GPRESSURE: 14500 444.037 94.6779 184.343 370.566 453.622 -464.245 111.753 -383.648 115.221 PRESSAVG: 14500 0.703238 -42.7731 -32.8373 -42.7731 -83.6229 -23.5388 -32.8373 -23.5388 1.59767 GPRESSAVG: 14500 -0.413519 -38.6249 -32.5552 -43.8889 -80.8826 -22.6911 -34.4488 -22.9747 2.05236 TIMING: 14500 CPU: 125.426, 0.00853364/step Wall: 125.426, 0.00853364/step, 0.202674 hours remaining, 3778.343750 MB of memory in use. ENERGY: 14500 1866.0432 10301.8918 6872.7115 78.1556 -67651.3193 -646.5987 0.0000 0.0000 21989.0248 -27190.0911 310.7860 -49179.1160 -27077.2529 311.2463 315.2918 337.6269 311025.8416 -27.1073 -26.4146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 127.481 LDB: ============== END OF LOAD BALANCING =============== 127.481 LDB: =============== DONE WITH MIGRATION ================ 127.482 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 127.823 LDB: Largest compute 3128 load 0.039105 is 13.1% of average load 0.298352 LDB: Average compute 0.010192 is 3.4% of average load 0.298352 LDB: TIME 127.826 LOAD: AVG 0.298352 MAX 0.331232 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.34 MB LDB: TIME 127.828 LOAD: AVG 0.298352 MAX 0.331232 PROXIES: TOTAL 1132 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.34 MB LDB: TIME 127.833 LOAD: AVG 0.298352 MAX 0.314677 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.34 MB LDB: ============== END OF LOAD BALANCING =============== 127.835 LDB: =============== DONE WITH MIGRATION ================ 127.837 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 -256.898 -46.6266 113.313 -46.6266 -368.115 73.3799 113.313 73.3799 271.315 GPRESSURE: 15000 -220.57 -201.896 58.3461 96.93 -295.337 16.2825 136.975 66.3944 179.507 PRESSAVG: 15000 -106.262 -44.5539 14.631 -44.5539 -115.479 -54.0642 14.631 -54.0642 15.8134 GPRESSAVG: 15000 -103.988 -43.5012 14.1736 -42.3205 -117.555 -55.4728 16.9891 -55.5209 16.1321 TIMING: 15000 CPU: 129.72, 0.00858838/step Wall: 129.72, 0.00858837/step, 0.202781 hours remaining, 3778.343750 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 1920.3381 10472.4811 6811.3521 70.2536 -67756.2553 -409.2533 0.0000 0.0000 21920.7031 -26970.3805 309.8204 -48891.0837 -26824.4939 311.0849 -117.8995 -112.1333 310859.5477 -68.6425 -68.4702 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 -751.004 144.642 393.799 144.642 231.785 318.628 393.799 318.628 -221.43 GPRESSURE: 15500 -686.581 97.7967 298.143 152.454 227.918 247.761 459.864 149.72 -280.644 PRESSAVG: 15500 -86.5686 -28.0489 11.0023 -28.0489 -14.5585 -60.0948 11.0023 -60.0948 15.335 GPRESSAVG: 15500 -84.7462 -27.3633 9.07649 -28.9888 -15.5185 -60.9062 12.5528 -58.6453 15.2593 TIMING: 15500 CPU: 134.02, 0.00859991/step Wall: 134.02, 0.00859991/step, 0.201859 hours remaining, 3778.343750 MB of memory in use. ENERGY: 15500 1875.9287 10451.2387 6857.9147 79.7914 -67546.0128 -631.3749 0.0000 0.0000 21758.5518 -27153.9624 307.5286 -48912.5142 -27060.7112 311.9853 -246.8829 -246.4355 311725.8024 -28.5974 -28.3352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 -0.893901 -386.765 63.1148 -386.765 -489.416 -244.627 63.1148 -244.627 -526.118 GPRESSURE: 16000 9.72207 -274.069 -47.5277 -354.023 -564.391 -228.84 119.623 -206.618 -445.116 PRESSAVG: 16000 -88.9169 -40.3986 -37.1838 -40.3986 -17.2327 -26.0837 -37.1838 -26.0837 5.8014 GPRESSAVG: 16000 -89.108 -42.0525 -38.3943 -39.0966 -17.4622 -24.8632 -38.8941 -25.3505 5.26066 TIMING: 16000 CPU: 138.262, 0.00848434/step Wall: 138.262, 0.00848434/step, 0.197968 hours remaining, 3778.343750 MB of memory in use. ENERGY: 16000 1926.7850 10334.9994 6834.5617 82.0346 -68123.2961 -527.9331 0.0000 0.0000 21858.0221 -27614.8265 308.9345 -49472.8485 -27463.0247 309.4071 -338.8092 -333.2617 310445.7607 -33.4494 -33.7698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 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 LDB: ============= START OF LOAD BALANCING ============== 141.167 LDB: ============== END OF LOAD BALANCING =============== 141.168 LDB: =============== DONE WITH MIGRATION ================ 141.168 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 141.508 LDB: Largest compute 106 load 0.039446 is 13.2% of average load 0.299434 LDB: Average compute 0.010204 is 3.4% of average load 0.299434 LDB: TIME 141.51 LOAD: AVG 0.299434 MAX 0.327942 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3778.34 MB LDB: TIME 141.513 LOAD: AVG 0.299434 MAX 0.327942 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.34 MB LDB: TIME 141.517 LOAD: AVG 0.299434 MAX 0.31553 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3778.34 MB LDB: ============== END OF LOAD BALANCING =============== 141.519 LDB: =============== DONE WITH MIGRATION ================ 141.521 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 238.456 -289.948 -155.05 -289.948 -196.535 52.9455 -155.05 52.9455 -499.511 GPRESSURE: 16500 235.746 -131.97 -173.085 -89.9153 -239.314 23.9688 -180.555 5.14724 -471.45 PRESSAVG: 16500 -43.3587 -14.1962 -5.0673 -14.1962 -16.1232 35.9552 -5.0673 35.9552 5.99163 GPRESSAVG: 16500 -41.7093 -13.1397 -4.59893 -13.3891 -18.4072 35.6272 -1.81181 35.7708 3.87763 TIMING: 16500 CPU: 142.563, 0.00860242/step Wall: 142.563, 0.00860242/step, 0.199528 hours remaining, 3778.343750 MB of memory in use. ENERGY: 16500 1904.0644 10414.0414 6808.1036 87.8721 -67970.3303 -620.5691 0.0000 0.0000 21887.8445 -27488.9735 309.3560 -49376.8179 -27382.3202 310.4122 -152.5300 -158.3393 309986.8009 -17.8301 -18.7463 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 -206.211 -175.213 -240.46 -175.213 -105.998 1.127 -240.46 1.127 -393.887 GPRESSURE: 17000 -216.61 -149.787 -177.605 -169.413 41.2084 196.939 -170.086 62.6498 -453.674 PRESSAVG: 17000 -127.848 -31.3444 -1.56897 -31.3444 -24.8416 -44.4411 -1.56897 -44.4411 -11.8322 GPRESSAVG: 17000 -129.186 -29.6398 -1.26325 -30.309 -25.485 -43.3072 -2.60204 -44.2193 -11.5614 TIMING: 17000 CPU: 146.822, 0.00851813/step Wall: 146.822, 0.00851813/step, 0.19639 hours remaining, 3784.343750 MB of memory in use. ENERGY: 17000 1876.8323 10459.3093 6779.2763 74.7464 -67731.6218 -667.3790 0.0000 0.0000 21984.2163 -27224.6200 310.7181 -49208.8363 -27035.1042 310.4051 -235.3652 -209.6922 310191.4751 -54.8407 -55.4108 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 -869.331 -11.2838 166.899 -11.2838 230.203 132.885 166.899 132.885 115.954 GPRESSURE: 17500 -834.583 -126.424 -109.025 68.4713 204.503 164.719 155.462 209.291 180.846 PRESSAVG: 17500 -75.5717 -38.2224 -36.3688 -38.2224 54.4802 -47.7506 -36.3688 -47.7506 12.197 GPRESSAVG: 17500 -76.326 -37.195 -35.8903 -39.4158 53.5796 -48.3737 -37.314 -45.7328 12.2959 TIMING: 17500 CPU: 151.099, 0.00855278/step Wall: 151.099, 0.00855278/step, 0.196001 hours remaining, 3790.343750 MB of memory in use. ENERGY: 17500 1795.4080 10306.0216 6904.5013 94.7200 -67721.6428 -908.3490 0.0000 0.0000 21965.9092 -27563.4317 310.4593 -49529.3409 -27515.2297 311.6101 -174.3913 -149.7445 309422.5704 -2.9648 -3.4835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 154.854 LDB: ============== END OF LOAD BALANCING =============== 154.855 LDB: =============== DONE WITH MIGRATION ================ 154.856 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 155.203 LDB: Largest compute 586 load 0.037624 is 12.6% of average load 0.299771 LDB: Average compute 0.010264 is 3.4% of average load 0.299771 LDB: TIME 155.205 LOAD: AVG 0.299771 MAX 0.327059 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.34 MB LDB: TIME 155.208 LOAD: AVG 0.299771 MAX 0.327059 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3790.34 MB LDB: TIME 155.214 LOAD: AVG 0.299771 MAX 0.316143 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3790.34 MB LDB: ============== END OF LOAD BALANCING =============== 155.216 LDB: =============== DONE WITH MIGRATION ================ 155.218 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 382.727 -184.693 -19.0408 -184.693 1026.75 -180.187 -19.0408 -180.187 465.607 GPRESSURE: 18000 600.794 -152.724 -255.308 -103.741 732.917 -109.604 -24.7892 -312.664 497.985 PRESSAVG: 18000 0.0296921 -46.728 -8.7646 -46.728 81.5898 10.6855 -8.7646 10.6855 -9.60454 GPRESSAVG: 18000 1.35576 -47.1725 -7.77987 -48.5905 80.9325 9.91669 -9.48658 10.8584 -8.95059 TIMING: 18000 CPU: 155.379, 0.0085613/step Wall: 155.379, 0.00856131/step, 0.195008 hours remaining, 3790.343750 MB of memory in use. ENERGY: 18000 1873.7353 10342.8866 6909.0094 82.1744 -67820.4035 -614.2681 0.0000 0.0000 21769.8290 -27457.0369 307.6880 -49226.8659 -27419.1204 309.5528 625.0282 610.5653 309396.7252 24.0050 24.4459 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 45.6018 -103.42 -9.93488 -103.42 -456.025 101.418 -9.93488 101.418 62.0536 GPRESSURE: 18500 35.493 -120.429 -53.5983 -50.8125 -355.585 163.504 -118.854 228.248 80.2966 PRESSAVG: 18500 -14.4869 -42.4997 33.1215 -42.4997 28.2953 -30.098 33.1215 -30.098 12.7483 GPRESSAVG: 18500 -14.8646 -43.4927 33.3765 -42.3826 29.5138 -30.6526 33.7105 -29.9144 13.2072 TIMING: 18500 CPU: 159.644, 0.0085298/step Wall: 159.644, 0.0085298/step, 0.193105 hours remaining, 3790.343750 MB of memory in use. ENERGY: 18500 1899.5553 10304.8675 6874.1693 87.9179 -67736.2493 -716.0208 0.0000 0.0000 21897.7968 -27387.9633 309.4966 -49285.7601 -27207.0235 310.1253 -116.1233 -79.9318 309562.4737 8.8522 9.2855 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 -120.048 -296.237 -65.1521 -296.237 146.353 -39.2835 -65.1521 -39.2835 543.72 GPRESSURE: 19000 -119.156 -251.128 136.796 -250.764 200.131 56.5661 -73.4884 84.4958 591.235 PRESSAVG: 19000 -60.289 -88.6955 -29.2176 -88.6955 2.85928 -59.3655 -29.2176 -59.3655 2.76771 GPRESSAVG: 19000 -60.7171 -86.9583 -29.6119 -89.9975 3.0099 -62.2124 -26.5542 -60.6241 4.29243 TIMING: 19000 CPU: 163.895, 0.00850065/step Wall: 163.895, 0.00850065/step, 0.191265 hours remaining, 3790.343750 MB of memory in use. ENERGY: 19000 1837.6552 10322.3533 6860.2863 77.6190 -67642.5088 -747.2597 0.0000 0.0000 21824.6762 -27467.1785 308.4632 -49291.8547 -27318.8170 309.9056 190.0082 224.0702 309755.9003 -18.2207 -17.8049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 168.49 LDB: ============== END OF LOAD BALANCING =============== 168.49 LDB: =============== DONE WITH MIGRATION ================ 168.492 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 168.833 LDB: Largest compute 106 load 0.042015 is 14.0% of average load 0.299204 LDB: Average compute 0.010230 is 3.4% of average load 0.299204 LDB: TIME 168.836 LOAD: AVG 0.299204 MAX 0.326512 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3790.34 MB LDB: TIME 168.838 LOAD: AVG 0.299204 MAX 0.326512 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3790.34 MB LDB: TIME 168.842 LOAD: AVG 0.299204 MAX 0.315576 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3790.34 MB LDB: ============== END OF LOAD BALANCING =============== 168.845 LDB: =============== DONE WITH MIGRATION ================ 168.847 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 -411.76 -4.95144 294.5 -4.95144 -83.1273 -138.608 294.5 -138.608 -45.2703 GPRESSURE: 19500 -524.208 102.017 206.261 52.1347 87.9743 -121.904 318.497 -15.9458 13.2133 PRESSAVG: 19500 -35.8464 -40.9384 -46.3709 -40.9384 40.199 -44.0466 -46.3709 -44.0466 19.3507 GPRESSAVG: 19500 -37.2446 -42.604 -45.2294 -39.8301 41.2791 -42.9495 -47.6805 -43.1133 17.3472 TIMING: 19500 CPU: 168.164, 0.00853865/step Wall: 168.164, 0.00853865/step, 0.190934 hours remaining, 3796.343750 MB of memory in use. ENERGY: 19500 1857.1400 10271.9068 6856.2606 77.0870 -67992.9603 -577.4982 0.0000 0.0000 21925.0979 -27582.9663 309.8825 -49508.0642 -27464.0710 309.2835 -180.0526 -141.0066 311249.8921 7.9011 7.1272 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 431.984 -49.6724 14.7392 -49.6724 -54.2553 395.268 14.7392 395.268 1291.77 GPRESSURE: 20000 552.039 -59.1099 -92.4192 -104.317 -88.7784 383.924 93.804 305.792 1253.96 PRESSAVG: 20000 99.7632 -46.6717 -47.9481 -46.6717 8.82255 0.179207 -47.9481 0.179207 -4.20929 GPRESSAVG: 20000 99.3268 -44.7804 -46.9736 -47.5839 7.74734 1.8547 -46.8607 1.00387 -3.3439 TIMING: 20000 CPU: 172.428, 0.00852765/step Wall: 172.428, 0.00852765/step, 0.189503 hours remaining, 3796.343750 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 1842.1308 10377.6382 6809.5740 85.9105 -67963.9092 -586.9795 0.0000 0.0000 21875.0250 -27560.6101 309.1748 -49435.6351 -27438.5093 309.8326 556.5012 572.4065 310091.3917 34.7922 34.5767 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 97.5677 -391.659 153.698 -391.659 -285.236 -51.6514 153.698 -51.6514 -188.753 GPRESSURE: 20500 125.777 -256.774 59.0243 -326.679 -148.469 14.9475 101.074 126.57 -299.272 PRESSAVG: 20500 2.66405 -45.338 18.0593 -45.338 -19.2017 4.88495 18.0593 4.88495 3.68736 GPRESSAVG: 20500 1.90813 -46.3035 17.2475 -44.7674 -19.4537 3.92391 17.8601 7.95044 3.53274 TIMING: 20500 CPU: 176.684, 0.00851307/step Wall: 176.684, 0.00851307/step, 0.187997 hours remaining, 3796.343750 MB of memory in use. ENERGY: 20500 1892.9313 10368.0892 6836.2626 83.4479 -67704.8622 -746.8517 0.0000 0.0000 21959.3061 -27311.6770 310.3660 -49270.9830 -27114.7389 310.2964 -125.4736 -107.3216 309452.0592 -4.2834 -4.6709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 182.194 LDB: ============== END OF LOAD BALANCING =============== 182.194 LDB: =============== DONE WITH MIGRATION ================ 182.196 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 182.535 LDB: Largest compute 2928 load 0.040068 is 13.4% of average load 0.297962 LDB: Average compute 0.010202 is 3.4% of average load 0.297962 LDB: TIME 182.537 LOAD: AVG 0.297962 MAX 0.323911 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3796.34 MB LDB: TIME 182.54 LOAD: AVG 0.297962 MAX 0.323911 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3796.34 MB LDB: TIME 182.545 LOAD: AVG 0.297962 MAX 0.314299 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3796.34 MB LDB: ============== END OF LOAD BALANCING =============== 182.548 LDB: =============== DONE WITH MIGRATION ================ 182.549 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 328.51 -61.3411 46.2574 -61.3411 631.483 213.999 46.2574 213.999 40.7276 GPRESSURE: 21000 432.8 2.01492 -167.817 -53.9358 488.369 200.028 39.5701 366.932 132.452 PRESSAVG: 21000 -88.914 -31.9866 -8.19701 -31.9866 -25.829 29.5809 -8.19701 29.5809 -4.45102 GPRESSAVG: 21000 -88.8806 -31.0368 -7.8515 -31.8196 -25.5403 29.8079 -8.20949 30.9832 -2.28973 TIMING: 21000 CPU: 181.016, 0.00866324/step Wall: 181.016, 0.00866324/step, 0.19011 hours remaining, 3802.343750 MB of memory in use. ENERGY: 21000 1865.0439 10424.3473 6938.2266 83.8438 -67980.9386 -438.5349 0.0000 0.0000 21828.3479 -27279.6640 308.5151 -49108.0119 -27133.6958 309.8082 333.5735 351.2067 310181.8606 -39.7313 -38.9035 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 7.11347 20.4517 90.6419 20.4517 -22.4199 283.135 90.6419 283.135 488.047 GPRESSURE: 21500 -14.0963 -81.295 -34.1448 113.601 98.025 324.614 101.363 91.6619 523.277 PRESSAVG: 21500 -197.194 1.29652 -29.9738 1.29652 -79.4368 -0.638145 -29.9738 -0.638145 21.2146 GPRESSAVG: 21500 -197.562 0.0383452 -29.6625 4.0557 -79.9174 -2.3583 -27.6471 -0.46727 21.8833 TIMING: 21500 CPU: 185.26, 0.0084891/step Wall: 185.26, 0.0084891/step, 0.18511 hours remaining, 3802.343750 MB of memory in use. ENERGY: 21500 1971.1937 10366.8247 6822.1256 75.7314 -68051.9650 -422.3855 0.0000 0.0000 21736.0159 -27502.4592 307.2101 -49238.4751 -27357.7840 310.5576 157.5804 202.4019 310394.7332 -85.1388 -85.1988 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 -389.276 230.984 93.179 230.984 -150.709 15.5572 93.179 15.5572 237.636 GPRESSURE: 22000 -213.16 293.358 58.5191 288.28 -244.244 -109.637 139.226 -86.5315 171.888 PRESSAVG: 22000 -61.5348 58.8168 -12.9279 58.8168 16.8532 56.1086 -12.9279 56.1086 8.37555 GPRESSAVG: 22000 -60.6141 58.91 -13.0945 60.3505 15.9859 57.3556 -12.6528 54.7575 8.83597 TIMING: 22000 CPU: 189.524, 0.0085264/step Wall: 189.524, 0.0085264/step, 0.184739 hours remaining, 3802.343750 MB of memory in use. ENERGY: 22000 1860.5485 10402.6739 6878.9203 95.2132 -67549.3625 -754.9353 0.0000 0.0000 21907.4007 -27159.5411 309.6324 -49066.9418 -27034.1222 310.4529 -100.7832 -95.1721 311177.3018 -12.1020 -11.9307 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 -133.061 -54.4286 -412.18 -54.4286 -63.2988 -59.0355 -412.18 -59.0355 -1449.37 GPRESSURE: 22500 -365.516 27.339 -351.447 202.77 60.1887 -189.195 -253.757 108.019 -1247.29 PRESSAVG: 22500 71.7637 37.4473 -32.5529 37.4473 8.63999 34.7775 -32.5529 34.7775 -20.7976 GPRESSAVG: 22500 69.3485 38.9091 -33.4577 37.7496 9.35256 32.4466 -32.6392 35.3086 -18.116 TIMING: 22500 CPU: 193.781, 0.00851379/step Wall: 193.781, 0.00851379/step, 0.183283 hours remaining, 3808.343750 MB of memory in use. ENERGY: 22500 1919.6701 10459.9481 6866.4436 78.8928 -67654.3329 -713.5004 0.0000 0.0000 22192.5146 -26850.3641 313.6621 -49042.8787 -26518.2959 311.1004 -548.5759 -517.5381 309956.8851 19.8687 20.1950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 195.84 LDB: ============== END OF LOAD BALANCING =============== 195.84 LDB: =============== DONE WITH MIGRATION ================ 195.841 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 196.184 LDB: Largest compute 109 load 0.039094 is 13.1% of average load 0.299300 LDB: Average compute 0.010271 is 3.4% of average load 0.299300 LDB: TIME 196.188 LOAD: AVG 0.2993 MAX 0.327869 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 196.189 LOAD: AVG 0.2993 MAX 0.327869 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3808.34 MB LDB: TIME 196.194 LOAD: AVG 0.2993 MAX 0.315533 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 196.197 LDB: =============== DONE WITH MIGRATION ================ 196.2 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 535.439 338.291 546.525 338.291 94.9583 76.2737 546.525 76.2737 -440.188 GPRESSURE: 23000 600.291 69.5529 470.338 299.831 122.022 106.314 514.389 59.5544 -489.337 PRESSAVG: 23000 44.4238 -19.3483 -36.5121 -19.3483 46.1405 43.3311 -36.5121 43.3311 -21.984 GPRESSAVG: 23000 42.6891 -18.8399 -35.1776 -16.8105 44.9795 42.9793 -37.1225 41.9393 -21.5817 TIMING: 23000 CPU: 198.078, 0.00859389/step Wall: 198.078, 0.00859389/step, 0.183814 hours remaining, 3808.343750 MB of memory in use. ENERGY: 23000 1846.3316 10284.2066 6855.0682 78.4048 -67982.7301 -536.5258 0.0000 0.0000 21995.0735 -27460.1712 310.8715 -49455.2447 -27357.4377 311.9756 63.4033 77.6583 310310.6114 22.8601 22.0290 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 -335.566 -331.268 176.604 -331.268 499.878 -119.625 176.604 -119.625 -90.4043 GPRESSURE: 23500 -287.708 -335.441 44.0959 -354.086 375.575 -127.632 -102.15 173.492 86.0443 PRESSAVG: 23500 42.5833 -6.1296 34.3456 -6.1296 41.1045 -9.80228 34.3456 -9.80228 6.04684 GPRESSAVG: 23500 42.1183 -4.95903 34.7544 -7.82015 39.8604 -10.4817 32.5873 -7.68162 6.29346 TIMING: 23500 CPU: 202.328, 0.00850083/step Wall: 202.328, 0.00850083/step, 0.180643 hours remaining, 3808.343750 MB of memory in use. ENERGY: 23500 1871.5015 10406.3610 6905.3406 89.6672 -67586.1487 -783.3841 0.0000 0.0000 21945.5886 -27151.0739 310.1721 -49096.6626 -26977.8990 310.9016 24.6359 57.9704 309491.5672 29.9116 29.4240 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 -295.356 61.6085 25.07 61.6085 -31.077 254.441 25.07 254.441 -619.978 GPRESSURE: 24000 -324.418 106.388 -77.8781 108.893 -6.05691 278.067 323.854 338.028 -524.285 PRESSAVG: 24000 12.3681 4.04101 27.2464 4.04101 28.637 -34.0141 27.2464 -34.0141 -13.8053 GPRESSAVG: 24000 13.5292 3.58504 26.0709 4.06039 27.2971 -32.0686 27.1214 -37.5158 -14.9397 TIMING: 24000 CPU: 206.59, 0.00852369/step Wall: 206.59, 0.00852369/step, 0.179945 hours remaining, 3808.343750 MB of memory in use. ENERGY: 24000 1901.4898 10287.6618 6921.3249 89.3728 -67736.1685 -715.2144 0.0000 0.0000 21783.8767 -27467.6569 307.8865 -49251.5335 -27328.8983 309.8567 -315.4705 -284.9200 310447.8115 9.0666 8.6289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 209.486 LDB: ============== END OF LOAD BALANCING =============== 209.486 LDB: =============== DONE WITH MIGRATION ================ 209.488 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 209.825 LDB: Largest compute 151 load 0.038570 is 12.9% of average load 0.299047 LDB: Average compute 0.010253 is 3.4% of average load 0.299047 LDB: TIME 209.828 LOAD: AVG 0.299047 MAX 0.32569 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 209.83 LOAD: AVG 0.299047 MAX 0.32569 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3808.34 MB LDB: TIME 209.834 LOAD: AVG 0.299047 MAX 0.315472 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 209.837 LDB: =============== DONE WITH MIGRATION ================ 209.84 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 -24.6367 185.388 -114.316 185.388 -28.3766 116.006 -114.316 116.006 651.105 GPRESSURE: 24500 59.6494 110.545 -123.698 99.113 51.5433 8.8804 57.4012 402.769 534.415 PRESSAVG: 24500 -13.0087 -7.77107 1.86396 -7.77107 9.60936 10.5769 1.86396 10.5769 9.54928 GPRESSAVG: 24500 -13.4412 -8.0312 2.4382 -7.86164 10.3384 11.957 2.79088 10.5215 9.37871 TIMING: 24500 CPU: 210.846, 0.00851212/step Wall: 210.846, 0.00851212/step, 0.178518 hours remaining, 3808.343750 MB of memory in use. ENERGY: 24500 1871.2582 10446.7555 6871.7500 90.7037 -68031.6837 -563.4938 0.0000 0.0000 21980.4147 -27334.2954 310.6643 -49314.7101 -27110.1886 309.5257 199.3640 215.2027 308948.4615 2.0500 2.0920 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 104.068 -127.817 215.849 -127.817 9.30048 -227.673 215.849 -227.673 -252.362 GPRESSURE: 25000 -1.73571 -140.318 215.423 -130.442 138.772 -178.027 119.778 -129.572 -235.654 PRESSAVG: 25000 -36.2076 43.6371 -32.0399 43.6371 50.8088 -49.0744 -32.0399 -49.0744 7.87567 GPRESSAVG: 25000 -35.8285 43.8928 -32.7432 44.5608 51.3238 -49.7685 -33.7305 -47.6043 6.65576 TIMING: 25000 CPU: 215.19, 0.00868872/step Wall: 215.19, 0.00868872/step, 0.181015 hours remaining, 3808.343750 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 1888.4085 10403.4283 6928.3909 85.7066 -67833.6864 -658.7431 0.0000 0.0000 21905.6671 -27280.8280 309.6079 -49186.4951 -27050.6533 309.9556 -46.3311 -32.8724 310186.1797 7.4923 7.3837 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 -184.179 148.069 98.1115 148.069 -278.647 -53.8375 98.1115 -53.8375 -59.2686 GPRESSURE: 25500 -97.6692 69.3964 94.6658 61.4908 -406.174 -112.158 46.6245 -109.896 -11.5487 PRESSAVG: 25500 -1.18597 50.2824 11.2809 50.2824 -5.63488 -47.4726 11.2809 -47.4726 -5.78388 GPRESSAVG: 25500 -0.861883 51.3081 13.6704 47.8958 -5.72264 -45.8685 11.9024 -47.8818 -5.68246 TIMING: 25500 CPU: 219.447, 0.00851321/step Wall: 219.447, 0.00851321/step, 0.176176 hours remaining, 3808.343750 MB of memory in use. ENERGY: 25500 1904.1908 10307.9954 6889.4453 98.7671 -67404.1820 -819.0490 0.0000 0.0000 21929.8174 -27093.0149 309.9492 -49022.8323 -26975.8814 311.3623 -174.0316 -171.7974 310717.9220 -4.2016 -4.0890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 223.215 LDB: ============== END OF LOAD BALANCING =============== 223.215 LDB: =============== DONE WITH MIGRATION ================ 223.216 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 223.564 LDB: Largest compute 106 load 0.038384 is 12.8% of average load 0.299524 LDB: Average compute 0.010264 is 3.4% of average load 0.299524 LDB: TIME 223.566 LOAD: AVG 0.299524 MAX 0.334101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3808.34 MB LDB: TIME 223.569 LOAD: AVG 0.299524 MAX 0.334101 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3808.34 MB LDB: TIME 223.574 LOAD: AVG 0.299524 MAX 0.315884 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3808.34 MB LDB: ============== END OF LOAD BALANCING =============== 223.577 LDB: =============== DONE WITH MIGRATION ================ 223.579 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 -525.585 -561.053 203.372 -561.053 -311.331 195.12 203.372 195.12 -313.884 GPRESSURE: 26000 -485.504 -448.579 221.237 -421.005 -352.656 102.952 136.211 407.86 -287.699 PRESSAVG: 26000 -6.04077 -5.43599 50.2104 -5.43599 18.2883 37.8745 50.2104 37.8745 -3.93989 GPRESSAVG: 26000 -6.68221 -5.39079 51.2532 -7.35614 19.7273 38.3153 50.6448 36.5838 -2.60159 TIMING: 26000 CPU: 223.762, 0.008631/step Wall: 223.762, 0.008631/step, 0.177415 hours remaining, 3814.343750 MB of memory in use. ENERGY: 26000 1839.9633 10303.9785 6856.7172 90.5900 -67934.9840 -611.7300 0.0000 0.0000 21936.2882 -27519.1769 310.0407 -49455.4651 -27319.0759 309.9438 -383.6003 -375.2864 309920.7007 2.7692 3.4812 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 186.15 65.4917 305.499 65.4917 -161.754 -638.278 305.499 -638.278 190.376 GPRESSURE: 26500 216.325 107.999 168.265 95.9097 -58.8627 -625.12 259.544 -654.113 128.975 PRESSAVG: 26500 -0.641825 0.521078 -9.52528 0.521078 42.1846 -7.82257 -9.52528 -7.82257 14.2152 GPRESSAVG: 26500 0.0906483 0.112444 -8.6876 -0.580627 43.8316 -8.61036 -9.04834 -8.75257 13.7 TIMING: 26500 CPU: 228.029, 0.0085332/step Wall: 228.029, 0.0085332/step, 0.17422 hours remaining, 3814.343750 MB of memory in use. ENERGY: 26500 1897.6245 10329.7333 6868.9112 88.7135 -67965.6600 -663.3149 0.0000 0.0000 22121.8708 -27322.1216 312.6636 -49443.9924 -27088.7524 309.5413 71.5908 95.4792 309261.3275 18.5860 19.2074 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 -102.266 -209.221 222.927 -209.221 -92.4109 -161.423 222.927 -161.423 -224.431 GPRESSURE: 27000 -45.7138 -94.5085 250.819 -208.392 -45.1402 -128.529 29.6718 -27.2838 -264.635 PRESSAVG: 27000 13.6857 -28.6365 7.50151 -28.6365 77.0823 13.3878 7.50151 13.3878 19.0607 GPRESSAVG: 27000 14.5978 -31.1507 7.767 -29.0224 75.2859 14.4526 7.90613 16.5188 19.2721 TIMING: 27000 CPU: 232.288, 0.00851772/step Wall: 232.288, 0.00851772/step, 0.17272 hours remaining, 3820.343750 MB of memory in use. ENERGY: 27000 1885.4916 10439.5927 6877.7301 91.3531 -67722.4588 -803.1346 0.0000 0.0000 21796.3039 -27435.1221 308.0622 -49231.4260 -27272.1037 310.3566 -139.7023 -118.4964 310093.9412 36.6096 36.3853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 236.867 LDB: ============== END OF LOAD BALANCING =============== 236.867 LDB: =============== DONE WITH MIGRATION ================ 236.868 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 237.207 LDB: Largest compute 3171 load 0.039287 is 13.1% of average load 0.299580 LDB: Average compute 0.010242 is 3.4% of average load 0.299580 LDB: TIME 237.209 LOAD: AVG 0.29958 MAX 0.327456 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3820.34 MB LDB: TIME 237.212 LOAD: AVG 0.29958 MAX 0.327456 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3820.34 MB LDB: TIME 237.216 LOAD: AVG 0.29958 MAX 0.315449 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3820.34 MB LDB: ============== END OF LOAD BALANCING =============== 237.218 LDB: =============== DONE WITH MIGRATION ================ 237.221 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 27500 TO 310 KELVIN. PRESSURE: 27500 183.308 -47.749 309.76 -47.749 103.218 -220.84 309.76 -220.84 -343.69 GPRESSURE: 27500 54.8599 -108.376 247.818 -257.446 42.567 -392.786 190.902 -277.797 -182.339 PRESSAVG: 27500 -123.222 -24.2773 103.254 -24.2773 -51.3845 -42.3522 103.254 -42.3522 -2.59988 GPRESSAVG: 27500 -123.297 -25.1166 101.391 -24.8223 -50.5208 -41.2952 106.771 -41.9092 -0.938763 TIMING: 27500 CPU: 236.573, 0.00856945/step Wall: 236.573, 0.00856944/step, 0.172579 hours remaining, 3820.343750 MB of memory in use. ENERGY: 27500 1831.4093 10278.2226 6923.1822 70.2876 -67712.3755 -800.4619 0.0000 0.0000 21941.0785 -27468.6572 310.1084 -49409.7357 -27280.7211 309.2792 -19.0547 -28.3039 310259.2618 -59.0687 -58.2523 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 477.108 321.093 -25.3653 321.093 -467.009 75.7341 -25.3653 75.7341 115.63 GPRESSURE: 28000 409.739 219.128 -217.724 361.156 -330.68 173.458 147.443 153.705 149.783 PRESSAVG: 28000 -6.1174 -13.3317 17.9424 -13.3317 -17.7543 -2.33324 17.9424 -2.33324 1.58728 GPRESSAVG: 28000 -6.89841 -15.0913 18.1219 -12.9012 -16.8485 -2.73768 17.0717 -2.30688 2.57961 TIMING: 28000 CPU: 240.808, 0.0084708/step Wall: 240.808, 0.0084708/step, 0.169416 hours remaining, 3820.343750 MB of memory in use. ENERGY: 28000 1864.8986 10355.3173 6852.2461 86.5719 -67685.2775 -597.5653 0.0000 0.0000 21807.2977 -27316.5113 308.2175 -49123.8090 -27195.7971 309.6753 41.9098 76.2805 309823.6783 -7.4282 -7.0558 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 -221.147 -397.516 -139.398 -397.516 790.074 -156.997 -139.398 -156.997 36.8987 GPRESSURE: 28500 -150.341 -425.195 -236.627 -323.709 785.227 -9.94289 -212.604 -113.773 -0.623531 PRESSAVG: 28500 46.0962 43.0329 3.73566 43.0329 15.8528 17.8964 3.73566 17.8964 1.07167 GPRESSAVG: 28500 45.2412 42.6973 4.75107 44.1918 16.7025 17.9014 2.77561 19.9234 2.6669 TIMING: 28500 CPU: 245.076, 0.00853546/step Wall: 245.076, 0.00853545/step, 0.169524 hours remaining, 3832.343750 MB of memory in use. ENERGY: 28500 1867.4688 10382.9110 6914.0073 91.1586 -67815.3965 -579.2094 0.0000 0.0000 21838.2106 -27300.8496 308.6545 -49139.0602 -27198.2346 309.7561 201.9418 211.4210 310100.7669 21.0069 21.5369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 250.542 LDB: ============== END OF LOAD BALANCING =============== 250.542 LDB: =============== DONE WITH MIGRATION ================ 250.544 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 250.886 LDB: Largest compute 2928 load 0.040599 is 13.6% of average load 0.299260 LDB: Average compute 0.010220 is 3.4% of average load 0.299260 LDB: TIME 250.889 LOAD: AVG 0.29926 MAX 0.333403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.34 MB LDB: TIME 250.891 LOAD: AVG 0.29926 MAX 0.333403 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: TIME 250.896 LOAD: AVG 0.29926 MAX 0.315503 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: ============== END OF LOAD BALANCING =============== 250.898 LDB: =============== DONE WITH MIGRATION ================ 250.901 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 333.298 212.962 -192.145 212.962 -35.84 -515.483 -192.145 -515.483 671.027 GPRESSURE: 29000 258.14 96.7777 -275.46 187.088 55.6197 -375.737 117.099 -464.202 743.468 PRESSAVG: 29000 13.3466 22.2458 -5.44936 22.2458 44.1606 29.4779 -5.44936 29.4779 -3.38619 GPRESSAVG: 29000 11.32 24.3768 -6.65909 21.8436 45.5005 30.3414 -7.07871 29.4324 -3.58512 TIMING: 29000 CPU: 249.412, 0.00867287/step Wall: 249.412, 0.00867287/step, 0.171048 hours remaining, 3832.343750 MB of memory in use. ENERGY: 29000 1833.6218 10276.9825 6883.3926 96.1264 -67740.0595 -542.5644 0.0000 0.0000 21972.0548 -27220.4459 310.5462 -49192.5007 -26986.7924 309.6203 322.8284 352.4092 310532.5479 18.0403 17.7451 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 -324.702 -88.6489 -171.999 -88.6489 195.518 167.912 -171.999 167.912 -715.852 GPRESSURE: 29500 -185.581 -232.679 -199.595 -152.822 -50.3585 335.929 -53.716 64.8914 -532.412 PRESSAVG: 29500 21.0662 -20.7596 -38.6916 -20.7596 -15.034 4.44037 -38.6916 4.44037 -3.54716 GPRESSAVG: 29500 21.3275 -19.9075 -39.7557 -23.3109 -12.2523 6.0369 -40.5721 3.31976 -3.73999 TIMING: 29500 CPU: 253.677, 0.0085294/step Wall: 253.677, 0.0085294/step, 0.167034 hours remaining, 3832.343750 MB of memory in use. ENERGY: 29500 1908.2701 10337.2395 6881.9267 74.6013 -67702.4962 -667.2518 0.0000 0.0000 21974.5022 -27193.2081 310.5808 -49167.7103 -26910.4611 309.8538 -281.6784 -256.1173 310790.5095 0.8283 1.7784 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 94.6215 198.037 -45.9274 198.037 -461.924 -15.0553 -45.9274 -15.0553 -827.134 GPRESSURE: 30000 14.5221 90.0767 3.64271 205.891 -243.273 -132.83 -165.076 68.5519 -930.199 PRESSAVG: 30000 -43.535 -74.6466 -7.35207 -74.6466 -78.8626 57.9641 -7.35207 57.9641 7.27132 GPRESSAVG: 30000 -45.4354 -75.7375 -7.72235 -76.546 -77.3634 58.1912 -6.25459 56.4361 8.61153 TIMING: 30000 CPU: 258.018, 0.00868264/step Wall: 258.018, 0.00868264/step, 0.168829 hours remaining, 3832.343750 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 1952.8041 10228.6512 6853.4676 88.0214 -68069.8714 -513.5864 0.0000 0.0000 21943.9301 -27516.5834 310.1487 -49460.5135 -27464.2192 310.0206 -398.1456 -386.3164 310273.6780 -38.3754 -38.0624 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 -80.0452 30.7652 268.083 30.7652 -99.025 100.198 268.083 100.198 63.0633 GPRESSURE: 30500 26.2843 -0.934639 203.549 19.8949 -269.378 -35.6242 166.415 15.2411 154.612 PRESSAVG: 30500 146.293 -14.5899 1.04994 -14.5899 85.9715 84.9265 1.04994 84.9265 -10.8509 GPRESSAVG: 30500 147.34 -17.1139 -0.418433 -13.8249 84.8232 83.8423 1.56977 83.4242 -10.5179 TIMING: 30500 CPU: 262.334, 0.00863088/step Wall: 262.334, 0.00863088/step, 0.166624 hours remaining, 3832.343750 MB of memory in use. ENERGY: 30500 1895.6572 10303.3766 6908.6969 80.7722 -67838.7081 -729.1727 0.0000 0.0000 21843.6494 -27535.7284 308.7313 -49379.3778 -27395.0288 310.1485 -38.6690 -29.4939 308808.4432 73.8046 73.8818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 264.39 LDB: ============== END OF LOAD BALANCING =============== 264.39 LDB: =============== DONE WITH MIGRATION ================ 264.392 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 264.73 LDB: Largest compute 2886 load 0.039607 is 13.2% of average load 0.299130 LDB: Average compute 0.010273 is 3.4% of average load 0.299130 LDB: TIME 264.733 LOAD: AVG 0.29913 MAX 0.324841 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.34 MB LDB: TIME 264.735 LOAD: AVG 0.29913 MAX 0.324841 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: TIME 264.738 LOAD: AVG 0.29913 MAX 0.315534 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: ============== END OF LOAD BALANCING =============== 264.741 LDB: =============== DONE WITH MIGRATION ================ 264.743 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 241.662 487.508 75.6622 487.508 344.598 -511.978 75.6622 -511.978 206.134 GPRESSURE: 31000 155.908 400.287 105.041 396.137 400.203 -368.659 118.365 -367.92 188.647 PRESSAVG: 31000 187.888 6.14991 -13.0954 6.14991 88.5505 10.9215 -13.0954 10.9215 -8.65526 GPRESSAVG: 31000 189.434 5.13213 -13.0213 5.80884 89.0214 10.6122 -12.7155 9.95289 -5.05252 TIMING: 31000 CPU: 266.616, 0.00856505/step Wall: 266.616, 0.00856505/step, 0.164163 hours remaining, 3832.343750 MB of memory in use. ENERGY: 31000 1820.4961 10235.1163 6847.6151 77.0765 -67722.5158 -746.1342 0.0000 0.0000 22032.0666 -27456.2795 311.3944 -49488.3462 -27254.3160 309.1623 264.1313 248.2525 310159.4631 89.2611 91.1343 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 333.048 38.793 188.592 38.793 28.8701 -37.152 188.592 -37.152 290.421 GPRESSURE: 31500 277.843 30.556 123.862 27.6951 256.788 4.50767 161.518 -95.1834 92.3005 PRESSAVG: 31500 -8.09431 -18.9346 -52.4186 -18.9346 38.1349 26.6082 -52.4186 26.6082 -4.14082 GPRESSAVG: 31500 -6.66666 -18.421 -53.3497 -16.9481 35.7625 24.5932 -50.2591 27.2848 -4.15638 TIMING: 31500 CPU: 270.91, 0.00858788/step Wall: 270.91, 0.00858788/step, 0.163408 hours remaining, 3832.343750 MB of memory in use. ENERGY: 31500 1864.8994 10421.0162 6880.4003 89.4286 -67603.2546 -642.3885 0.0000 0.0000 21860.0849 -27129.8137 308.9636 -48989.8986 -26968.7651 311.1986 217.4462 208.9773 310454.1891 8.6333 8.3131 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 633.273 -188.998 54.108 -188.998 163.547 328.238 54.108 328.238 -567.449 GPRESSURE: 32000 607.687 -112.589 22.3367 -245.164 182.283 334.21 93.1688 280.944 -461.553 PRESSAVG: 32000 59.1287 -74.8294 -49.2388 -74.8294 66.5799 35.9387 -49.2388 35.9387 -1.01489 GPRESSAVG: 32000 59.8428 -74.5063 -49.8731 -71.2548 65.4312 34.5918 -50.9095 35.9258 0.198678 TIMING: 32000 CPU: 275.176, 0.00853239/step Wall: 275.176, 0.00853239/step, 0.161167 hours remaining, 3832.343750 MB of memory in use. ENERGY: 32000 1877.4289 10255.1202 6934.3421 83.2105 -67884.3680 -616.5336 0.0000 0.0000 21937.8356 -27412.9642 310.0625 -49350.7999 -27339.9156 310.8669 76.4570 109.4724 310278.2969 41.5646 41.8242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 278.118 LDB: ============== END OF LOAD BALANCING =============== 278.118 LDB: =============== DONE WITH MIGRATION ================ 278.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 278.456 LDB: Largest compute 1026 load 0.039666 is 13.2% of average load 0.299434 LDB: Average compute 0.010275 is 3.4% of average load 0.299434 LDB: TIME 278.46 LOAD: AVG 0.299434 MAX 0.321909 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.34 MB LDB: TIME 278.462 LOAD: AVG 0.299434 MAX 0.321909 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: TIME 278.465 LOAD: AVG 0.299434 MAX 0.31587 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: ============== END OF LOAD BALANCING =============== 278.468 LDB: =============== DONE WITH MIGRATION ================ 278.47 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 360.054 104.965 -30.5821 104.965 -781.972 -282.131 -30.5821 -282.131 -870.397 GPRESSURE: 32500 349.729 37.1157 -146.244 124.527 -634.645 -191.135 -163.058 -326.202 -923.042 PRESSAVG: 32500 148.607 -51.9979 -43.7099 -51.9979 82.4398 25.7285 -43.7099 25.7285 20.9253 GPRESSAVG: 32500 149.456 -53.3011 -41.9279 -51.1587 81.8503 24.6083 -45.7176 25.7006 20.9712 TIMING: 32500 CPU: 279.571, 0.00878951/step Wall: 279.571, 0.00878951/step, 0.164803 hours remaining, 3832.343750 MB of memory in use. ENERGY: 32500 1866.0175 10287.3230 6858.3672 81.9308 -67874.2093 -688.2753 0.0000 0.0000 22060.8560 -27407.9901 311.8013 -49468.8461 -27104.0672 308.3587 -430.7718 -402.6523 309686.7403 83.9907 84.0926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 -19.4222 77.4073 152.867 77.4073 102.047 104.33 152.867 104.33 -36.6365 GPRESSURE: 33000 -11.8043 168.121 150.949 -78.9548 -35.6994 119.611 211.52 -43.1 156.969 PRESSAVG: 33000 67.1844 -16.1305 8.00187 -16.1305 53.5142 57.8348 8.00187 57.8348 -6.72966 GPRESSAVG: 33000 68.0545 -15.5087 9.19739 -17.3746 55.3821 57.5317 8.0364 57.8628 -6.91199 TIMING: 33000 CPU: 283.87, 0.00859736/step Wall: 283.87, 0.00859736/step, 0.160006 hours remaining, 3832.343750 MB of memory in use. ENERGY: 33000 1845.7332 10345.6298 6866.2655 73.9835 -67736.5329 -626.9404 0.0000 0.0000 22054.8116 -27177.0497 311.7158 -49231.8613 -26970.6790 310.0367 15.3293 36.4885 310079.6333 37.9896 38.8416 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 498.28 122.441 82.5273 122.441 -438.208 186.939 82.5273 186.939 -109.69 GPRESSURE: 33500 585.399 105.318 31.8418 -109.042 -426.801 322.873 131.105 -17.2288 -182.91 PRESSAVG: 33500 74.5877 55.9765 76.5533 55.9765 -42.9048 34.3759 76.5533 34.3759 23.7076 GPRESSAVG: 33500 74.8024 53.842 73.6591 53.4985 -45.3306 35.9316 77.6098 32.3137 24.9349 TIMING: 33500 CPU: 288.14, 0.00854101/step Wall: 288.14, 0.00854101/step, 0.157772 hours remaining, 3832.343750 MB of memory in use. ENERGY: 33500 1853.0602 10424.5098 6875.7458 83.7931 -67775.9878 -601.4940 0.0000 0.0000 21910.6886 -27229.6843 309.6788 -49140.3729 -27017.3200 310.2475 -16.5395 -8.1040 310558.0024 18.4635 18.1356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 LDB: ============= START OF LOAD BALANCING ============== 291.908 LDB: ============== END OF LOAD BALANCING =============== 291.909 LDB: =============== DONE WITH MIGRATION ================ 291.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 292.249 LDB: Largest compute 2928 load 0.039732 is 13.3% of average load 0.298851 LDB: Average compute 0.010222 is 3.4% of average load 0.298851 LDB: TIME 292.252 LOAD: AVG 0.298851 MAX 0.326372 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.34 MB LDB: TIME 292.254 LOAD: AVG 0.298851 MAX 0.326372 PROXIES: TOTAL 1123 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: TIME 292.258 LOAD: AVG 0.298851 MAX 0.315091 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: ============== END OF LOAD BALANCING =============== 292.261 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 292.263 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 252.852 380.493 -42.2198 380.493 -294.503 106.968 -42.2198 106.968 314.626 GPRESSURE: 34000 328.65 176.978 -86.4576 165.09 -201.221 3.28447 -57.6976 -274.653 250.883 PRESSAVG: 34000 101.49 18.094 -1.35721 18.094 -76.7571 37.3197 -1.35721 37.3197 -13.8919 GPRESSAVG: 34000 101.455 19.2894 -1.77466 17.9823 -75.1891 37.2441 1.20482 35.5694 -14.2895 TIMING: 34000 CPU: 292.441, 0.008601/step Wall: 292.441, 0.008601/step, 0.157685 hours remaining, 3832.343750 MB of memory in use. ENERGY: 34000 1796.7652 10348.7213 6857.6006 90.1369 -67688.9640 -850.7852 0.0000 0.0000 21862.8788 -27583.6463 309.0031 -49446.5252 -27469.9912 309.4661 90.9917 126.1042 310983.0398 3.6137 3.9922 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 -509.13 -25.6697 88.6825 -25.6697 165.696 -105.197 88.6825 -105.197 -62.1071 GPRESSURE: 34500 -359.465 148.675 58.1581 97.2952 41.7604 -195.593 101.665 -220.897 -52.0182 PRESSAVG: 34500 46.9305 -9.26784 -16.4476 -9.26784 81.3435 61.7232 -16.4476 61.7232 5.45279 GPRESSAVG: 34500 44.5018 -11.924 -15.7465 -8.08283 80.7353 62.3821 -16.5982 61.4016 6.34777 TIMING: 34500 CPU: 296.83, 0.00877941/step Wall: 296.83, 0.00877941/step, 0.159736 hours remaining, 3832.343750 MB of memory in use. ENERGY: 34500 1938.8981 10322.2213 6874.9825 86.8897 -67419.5669 -935.1972 0.0000 0.0000 22004.2442 -27127.5283 311.0011 -49131.7724 -26944.6000 309.5567 -135.1804 -123.2409 310298.0731 44.5756 43.8616 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 91.0538 -199.69 -358.129 -199.69 13.2866 -217.337 -358.129 -217.337 514.399 GPRESSURE: 35000 96.5692 -83.468 -319.413 -323.964 53.7825 -262.023 -595.115 -26.0086 465.578 PRESSAVG: 35000 -20.28 -46.6564 -4.10976 -46.6564 -32.2679 5.50477 -4.10976 5.50477 13.71 GPRESSAVG: 35000 -20.4689 -45.1714 -6.00822 -44.1852 -31.5168 6.95653 -5.38442 5.93535 14.9225 TIMING: 35000 CPU: 301.119, 0.00857813/step Wall: 301.119, 0.00857813/step, 0.154883 hours remaining, 3832.343750 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 1831.0925 10356.7879 6933.2157 90.5738 -67688.4383 -613.2721 0.0000 0.0000 21925.8734 -27164.1670 309.8935 -49090.0404 -27024.6720 310.6179 206.2464 205.3100 310717.4989 -12.9460 -12.3544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 305.746 LDB: ============== END OF LOAD BALANCING =============== 305.746 LDB: =============== DONE WITH MIGRATION ================ 305.748 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 306.093 LDB: Largest compute 2928 load 0.039567 is 13.2% of average load 0.300167 LDB: Average compute 0.010246 is 3.4% of average load 0.300167 LDB: TIME 306.096 LOAD: AVG 0.300167 MAX 0.32388 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.34 MB LDB: TIME 306.098 LOAD: AVG 0.300167 MAX 0.32388 PROXIES: TOTAL 1122 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: TIME 306.102 LOAD: AVG 0.300167 MAX 0.316298 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: ============== END OF LOAD BALANCING =============== 306.105 LDB: =============== DONE WITH MIGRATION ================ 306.107 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 -3.04875 -34.6867 -354.145 -34.6867 405.25 83.3553 -354.145 83.3553 477.715 GPRESSURE: 35500 10.0452 -304.483 -423.051 62.6421 308.281 20.4415 -327.804 205.577 583.185 PRESSAVG: 35500 -44.3181 32.0629 -8.80824 32.0629 39.1748 79.8717 -8.80824 79.8717 6.89258 GPRESSAVG: 35500 -44.2247 33.1327 -8.45501 31.2977 41.6127 78.9563 -8.77078 79.0815 5.94493 TIMING: 35500 CPU: 305.436, 0.00863346/step Wall: 305.436, 0.00863346/step, 0.154683 hours remaining, 3832.343750 MB of memory in use. ENERGY: 35500 1871.5667 10325.8947 6887.5210 75.8839 -67719.6142 -698.2379 0.0000 0.0000 21725.9738 -27531.0122 307.0681 -49256.9859 -27378.8903 309.5395 293.3055 300.5037 310203.9639 0.5831 1.1110 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 -82.7232 -208.177 -194.436 -208.177 555.75 99.9376 -194.436 99.9376 502.373 GPRESSURE: 36000 73.6401 -236.225 -275.744 -344.782 564.356 129.511 -227.49 86.3215 398.246 PRESSAVG: 36000 3.63837 -44.8238 -45.6673 -44.8238 62.7464 68.0542 -45.6673 68.0542 -2.82642 GPRESSAVG: 36000 3.59897 -45.6551 -46.6714 -44.1884 62.5351 69.0546 -45.3875 69.5464 -2.26282 TIMING: 36000 CPU: 309.698, 0.00852452/step Wall: 309.698, 0.00852452/step, 0.151547 hours remaining, 3832.343750 MB of memory in use. ENERGY: 36000 1882.3765 10388.1469 6862.8456 80.7285 -67696.6011 -686.6770 0.0000 0.0000 21941.5192 -27227.6614 310.1146 -49169.1806 -27109.9397 309.0338 325.1332 345.4139 309300.5489 21.1861 21.2904 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 438.453 -152.714 -59.6269 -152.714 -100.627 395.839 -59.6269 395.839 -173.467 GPRESSURE: 36500 407.626 93.3868 6.33029 -139.394 -183.413 537.694 -92.531 285.401 2.27221 PRESSAVG: 36500 53.8666 -27.4378 -34.9351 -27.4378 -16.1077 69.4905 -34.9351 69.4905 11.3925 GPRESSAVG: 36500 52.9013 -29.007 -33.9085 -26.0661 -16.945 67.5733 -39.9052 69.4859 12.1826 TIMING: 36500 CPU: 313.972, 0.00854661/step Wall: 313.972, 0.00854661/step, 0.150753 hours remaining, 3832.343750 MB of memory in use. ENERGY: 36500 1848.0384 10387.9135 6892.4123 75.0301 -67588.4453 -771.6329 0.0000 0.0000 21983.6997 -27172.9842 310.7107 -49156.6838 -27010.4213 310.3880 54.7865 75.4950 309492.2874 16.3838 16.0463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 319.419 LDB: ============== END OF LOAD BALANCING =============== 319.42 LDB: =============== DONE WITH MIGRATION ================ 319.421 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 319.762 LDB: Largest compute 476 load 0.038077 is 12.7% of average load 0.300924 LDB: Average compute 0.010290 is 3.4% of average load 0.300924 LDB: TIME 319.765 LOAD: AVG 0.300924 MAX 0.323484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3832.34 MB LDB: TIME 319.768 LOAD: AVG 0.300924 MAX 0.323484 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: TIME 319.771 LOAD: AVG 0.300924 MAX 0.317387 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3832.34 MB LDB: ============== END OF LOAD BALANCING =============== 319.773 LDB: =============== DONE WITH MIGRATION ================ 319.776 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 -707.654 -273.43 13.0514 -273.43 375.362 -70.9137 13.0514 -70.9137 -619.29 GPRESSURE: 37000 -486.041 -315.492 -10.4266 -184.95 423.299 -111.522 -61.3194 -229.83 -811.557 PRESSAVG: 37000 71.1651 -14.8204 -39.2701 -14.8204 56.9672 -0.857335 -39.2701 -0.857335 10.8848 GPRESSAVG: 37000 71.79 -14.5519 -41.5585 -14.9329 58.6309 -0.240062 -38.4647 -0.212068 10.9496 TIMING: 37000 CPU: 318.249, 0.00855369/step Wall: 318.249, 0.00855369/step, 0.14969 hours remaining, 3832.343750 MB of memory in use. ENERGY: 37000 1855.9997 10378.2619 6895.3821 72.7191 -67479.8872 -778.7942 0.0000 0.0000 21893.8755 -27162.4430 309.4412 -49056.3185 -26982.4097 310.8730 -317.1942 -291.4330 310031.9932 46.3390 47.1235 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 327.572 -93.2086 69.2134 -93.2086 -203.895 -23.1175 69.2134 -23.1175 828.276 GPRESSURE: 37500 323.584 -162.883 129.121 -43.2173 -2.14614 161.311 182.097 144.115 690.962 PRESSAVG: 37500 9.51176 -26.5999 53.438 -26.5999 -47.1314 8.7747 53.438 8.7747 -7.84639 GPRESSAVG: 37500 10.8685 -26.6574 52.6409 -26.8779 -46.6615 8.13415 52.3307 13.3076 -8.77893 TIMING: 37500 CPU: 322.535, 0.00857262/step Wall: 322.535, 0.00857262/step, 0.14883 hours remaining, 3838.343750 MB of memory in use. ENERGY: 37500 1823.5584 10427.8876 6844.6437 88.6854 -67565.2947 -716.7173 0.0000 0.0000 21906.4746 -27190.7623 309.6193 -49097.2369 -27053.8467 311.7584 317.3178 337.4669 310509.8894 -15.1553 -14.8573 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 44.0138 79.5992 281.46 79.5992 -963.416 177.186 281.46 177.186 -598.091 GPRESSURE: 38000 -53.572 75.0638 396.07 131.848 -860.913 75.0201 244.775 307.586 -515.021 PRESSAVG: 38000 -2.38903 -37.0237 78.3598 -37.0237 -34.2212 53.1758 78.3598 53.1758 -2.40002 GPRESSAVG: 38000 -1.49418 -38.5438 80.7769 -38.5059 -35.7428 52.8718 75.7434 50.2208 -3.63787 TIMING: 38000 CPU: 326.792, 0.00851368/step Wall: 326.792, 0.00851368/step, 0.146625 hours remaining, 3838.343750 MB of memory in use. ENERGY: 38000 1885.9874 10369.6092 6855.7196 83.5459 -67647.6268 -777.5530 0.0000 0.0000 21957.1334 -27273.1843 310.3353 -49230.3178 -27122.2553 311.1812 -505.8312 -476.5018 311964.1537 -13.0034 -13.6250 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 -142.852 129.798 -26.0047 129.798 15.6289 25.9658 -26.0047 25.9658 -313.971 GPRESSURE: 38500 -189.073 299.988 34.1271 22.7237 166.908 254.28 -37.6085 188.541 -389.559 PRESSAVG: 38500 28.4263 -24.5547 -9.46934 -24.5547 46.609 -10.5934 -9.46934 -10.5934 -3.45205 GPRESSAVG: 38500 27.0688 -24.5678 -11.4805 -23.0746 47.0367 -9.24907 -9.50694 -11.2947 -2.96955 TIMING: 38500 CPU: 331.095, 0.00860727/step Wall: 331.095, 0.00860727/step, 0.147041 hours remaining, 3838.343750 MB of memory in use. ENERGY: 38500 1864.8263 10289.7626 6841.1182 104.1273 -67561.4879 -629.1900 0.0000 0.0000 21864.2788 -27226.5646 309.0229 -49090.8435 -27060.7814 310.3816 -147.0647 -137.2413 312262.2006 23.8611 23.7120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 333.148 LDB: ============== END OF LOAD BALANCING =============== 333.149 LDB: =============== DONE WITH MIGRATION ================ 333.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 333.484 LDB: Largest compute 1634 load 0.037222 is 12.5% of average load 0.297833 LDB: Average compute 0.010185 is 3.4% of average load 0.297833 LDB: TIME 333.488 LOAD: AVG 0.297833 MAX 0.324836 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 333.49 LOAD: AVG 0.297833 MAX 0.324836 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 333.493 LOAD: AVG 0.297833 MAX 0.313904 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 333.495 LDB: =============== DONE WITH MIGRATION ================ 333.497 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 -218.985 -53.2208 -42.9824 -53.2208 142.448 220.305 -42.9824 220.305 156.481 GPRESSURE: 39000 -171.601 -168.221 -5.09092 -307.812 242.619 356.711 -149.491 132.525 114.023 PRESSAVG: 39000 -76.1527 -31.3852 -99.4391 -31.3852 -57.1172 54.2338 -99.4391 54.2338 18.4112 GPRESSAVG: 39000 -76.9755 -29.8329 -99.4154 -31.2062 -57.1413 56.4459 -99.4608 54.6746 17.1027 TIMING: 39000 CPU: 335.416, 0.00864084/step Wall: 335.416, 0.00864084/step, 0.146414 hours remaining, 3838.343750 MB of memory in use. ENERGY: 39000 1891.5110 10282.8819 6870.3874 90.2883 -67454.0428 -813.5800 0.0000 0.0000 21955.1504 -27177.4037 310.3072 -49132.5542 -26984.6554 310.7321 26.6480 61.6802 310841.3728 -38.2862 -39.0047 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 -303.915 -131.682 -107.27 -131.682 279.311 -189.583 -107.27 -189.583 -308.729 GPRESSURE: 39500 -401.593 -44.5673 -149.705 -215.969 488.872 -277.653 -204.95 -197.671 -341.886 PRESSAVG: 39500 28.3995 -69.2008 -53.1496 -69.2008 -36.2272 32.2354 -53.1496 32.2354 12.3192 GPRESSAVG: 39500 27.2908 -69.4943 -52.7908 -70.5358 -35.4636 31.2145 -50.4656 35.4045 12.1034 TIMING: 39500 CPU: 339.748, 0.00866548/step Wall: 339.748, 0.00866548/step, 0.145628 hours remaining, 3838.343750 MB of memory in use. ENERGY: 39500 1873.2945 10414.8856 6805.6864 93.9852 -67965.5936 -547.2008 0.0000 0.0000 21822.7229 -27502.2198 308.4356 -49324.9426 -27361.1944 310.5548 -111.1112 -84.8690 310584.9019 1.4972 1.3102 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 233.467 -252.186 -295.439 -252.186 61.1884 -166.691 -295.439 -166.691 -142.303 GPRESSURE: 40000 186.044 -316.376 -382.119 -132.983 140.225 -247.531 -318.682 -45.888 -69.5055 PRESSAVG: 40000 33.8889 -4.52895 -12.7716 -4.52895 23.9569 53.1383 -12.7716 53.1383 -18.9617 GPRESSAVG: 40000 32.7526 -4.88752 -11.3815 -3.5235 25.1838 53.8028 -14.5666 54.2248 -17.8224 TIMING: 40000 CPU: 344.056, 0.00861416/step Wall: 344.056, 0.00861416/step, 0.143569 hours remaining, 3838.343750 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 1826.0001 10430.9130 6830.9712 80.7304 -67848.1365 -685.0988 0.0000 0.0000 21887.5380 -27477.0828 309.3516 -49364.6207 -27409.6221 309.5849 50.7842 85.5876 310943.4380 12.9614 13.3713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 346.967 LDB: ============== END OF LOAD BALANCING =============== 346.967 LDB: =============== DONE WITH MIGRATION ================ 346.968 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 347.313 LDB: Largest compute 106 load 0.041755 is 13.9% of average load 0.299883 LDB: Average compute 0.010242 is 3.4% of average load 0.299883 LDB: TIME 347.316 LOAD: AVG 0.299883 MAX 0.325408 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 347.318 LOAD: AVG 0.299883 MAX 0.325408 PROXIES: TOTAL 1120 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 347.322 LOAD: AVG 0.299883 MAX 0.316316 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 347.325 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 347.327 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 -176.771 -16.0574 -72.5325 -16.0574 276.213 -4.34456 -72.5325 -4.34456 229.988 GPRESSURE: 40500 -284.558 -279.561 -190.106 229.962 327.176 -137.253 -235.665 157.152 346.06 PRESSAVG: 40500 98.2403 -19.9451 -16.6127 -19.9451 8.96377 76.0907 -16.6127 76.0907 -9.53061 GPRESSAVG: 40500 99.6771 -20.1818 -14.1715 -19.7899 7.14349 75.6341 -17.7789 75.265 -8.51209 TIMING: 40500 CPU: 348.344, 0.00857691/step Wall: 348.344, 0.00857691/step, 0.141757 hours remaining, 3838.343750 MB of memory in use. ENERGY: 40500 1822.3954 10447.7784 6829.7614 76.8261 -67865.0870 -704.1194 0.0000 0.0000 21946.4170 -27446.0281 310.1838 -49392.4451 -27236.7761 308.6191 109.8102 129.5593 309804.6452 32.5578 32.7695 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 -36.7082 -312.087 -225.076 -312.087 -104.033 -75.0279 -225.076 -75.0279 -284.042 GPRESSURE: 41000 19.2338 -400.978 -317.662 -170.026 -28.908 -46.373 -317.672 269.674 -371.095 PRESSAVG: 41000 110.503 -29.5663 27.7806 -29.5663 29.9912 42.1027 27.7806 42.1027 -6.13739 GPRESSAVG: 41000 112.697 -30.5266 26.2954 -28.8129 26.5139 41.6279 28.8264 41.5541 -3.75071 TIMING: 41000 CPU: 352.66, 0.00863161/step Wall: 352.66, 0.0086316/step, 0.141462 hours remaining, 3838.343750 MB of memory in use. ENERGY: 41000 1931.7913 10271.5122 6903.1271 71.9951 -67787.7874 -621.4013 0.0000 0.0000 21828.6766 -27402.0864 308.5197 -49230.7630 -27206.1573 309.3345 -141.5942 -126.9232 310774.3968 44.7855 45.1535 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 540.849 -290.122 -88.8456 -290.122 49.0939 83.1036 -88.8456 83.1036 100.989 GPRESSURE: 41500 595.537 -354.441 39.667 -287.829 -33.9598 -110.537 8.10103 17.9688 164.099 PRESSAVG: 41500 123.816 -11.4256 39.3857 -11.4256 105.11 -13.7 39.3857 -13.7 -1.73312 GPRESSAVG: 41500 121.575 -12.2365 39.9838 -13.2943 104.19 -14.9813 35.6898 -14.882 -1.67434 TIMING: 41500 CPU: 356.94, 0.00855977/step Wall: 356.94, 0.00855977/step, 0.139096 hours remaining, 3838.343750 MB of memory in use. ENERGY: 41500 1865.1881 10327.7628 6829.8444 72.0702 -67715.8363 -469.2438 0.0000 0.0000 21968.4882 -27121.7264 310.4958 -49090.2146 -26959.1794 309.9135 230.3107 241.8921 310637.1406 75.7311 74.6969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 360.694 LDB: ============== END OF LOAD BALANCING =============== 360.694 LDB: =============== DONE WITH MIGRATION ================ 360.696 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 361.041 LDB: Largest compute 2899 load 0.042020 is 14.1% of average load 0.298452 LDB: Average compute 0.010199 is 3.4% of average load 0.298452 LDB: TIME 361.044 LOAD: AVG 0.298452 MAX 0.327489 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 361.046 LOAD: AVG 0.298452 MAX 0.327489 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 361.05 LOAD: AVG 0.298452 MAX 0.314843 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 361.053 LDB: =============== DONE WITH MIGRATION ================ 361.054 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 315.766 48.9146 -343.25 48.9146 250.074 -293.533 -343.25 -293.533 -24.7379 GPRESSURE: 42000 253.382 204.205 -392.373 -23.7857 139.391 -235.604 -260.994 -36.1534 165.947 PRESSAVG: 42000 43.2429 -4.65887 -51.8286 -4.65887 -66.6235 14.294 -51.8286 14.294 -5.98443 GPRESSAVG: 42000 43.1119 -5.78032 -52.0293 -4.68839 -64.5447 14.8988 -51.8685 13.9474 -8.94643 TIMING: 42000 CPU: 361.229, 0.00857759/step Wall: 361.229, 0.00857759/step, 0.138195 hours remaining, 3838.343750 MB of memory in use. ENERGY: 42000 1915.6739 10349.7973 6878.1791 92.8963 -67598.3584 -716.6383 0.0000 0.0000 21989.4449 -27089.0053 310.7920 -49078.4502 -26944.4164 311.1650 180.3672 186.2403 310897.6053 -9.7883 -10.1264 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 -543.554 -99.442 -117.481 -99.442 261.931 392.464 -117.481 392.464 -75.6986 GPRESSURE: 42500 -483.91 14.2206 -12.3926 11.3872 308.624 326.34 -97.5245 333.115 17.273 PRESSAVG: 42500 19.7487 47.6865 -47.3476 47.6865 57.6353 -8.93743 -47.3476 -8.93743 2.76255 GPRESSAVG: 42500 20.3414 45.4763 -46.5534 45.5987 57.6349 -9.55654 -47.0532 -8.07508 3.03638 TIMING: 42500 CPU: 365.5, 0.00854229/step Wall: 365.5, 0.00854229/step, 0.136439 hours remaining, 3838.343750 MB of memory in use. ENERGY: 42500 1848.1356 10399.8543 6807.7032 86.1745 -67796.8400 -627.9926 0.0000 0.0000 22183.8499 -27099.1150 313.5396 -49282.9650 -26716.4037 310.4925 -119.1072 -52.6710 310694.3738 26.7155 27.0042 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 145.519 -87.0023 -639.095 -87.0023 -878.859 -424.121 -639.095 -424.121 -266.047 GPRESSURE: 43000 236.271 18.2253 -698.621 6.85454 -848.321 -457.622 -527.615 -334.838 -247.292 PRESSAVG: 43000 -66.059 44.0131 -18.9663 44.0131 -96.9617 -31.7154 -18.9663 -31.7154 -2.70179 GPRESSAVG: 43000 -66.1153 42.1332 -19.3875 45.0792 -95.7144 -30.0925 -15.3256 -34.027 -2.42833 TIMING: 43000 CPU: 369.757, 0.00851568/step Wall: 369.757, 0.00851568/step, 0.134832 hours remaining, 3838.343750 MB of memory in use. ENERGY: 43000 1852.9821 10289.6490 6810.7529 80.7244 -67473.0529 -920.3959 0.0000 0.0000 22127.7529 -27231.5876 312.7468 -49359.3405 -27052.7771 310.2810 -333.1288 -286.4474 310114.6645 -55.2408 -54.7527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 374.352 LDB: ============== END OF LOAD BALANCING =============== 374.353 LDB: =============== DONE WITH MIGRATION ================ 374.354 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 374.693 LDB: Largest compute 2928 load 0.042310 is 14.2% of average load 0.298461 LDB: Average compute 0.010231 is 3.4% of average load 0.298461 LDB: TIME 374.696 LOAD: AVG 0.298461 MAX 0.331312 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 374.698 LOAD: AVG 0.298461 MAX 0.331312 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 374.702 LOAD: AVG 0.298461 MAX 0.314867 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 374.705 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 374.707 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 119.36 -154.718 -269.067 -154.718 -514.835 -127.015 -269.067 -127.015 -865.062 GPRESSURE: 43500 19.2139 -231.891 -153.396 -141.008 -403.396 -256.6 -113.934 -124.363 -719.067 PRESSAVG: 43500 -46.9236 63.5952 3.6644 63.5952 -73.691 50.0506 3.6644 50.0506 -0.938912 GPRESSAVG: 43500 -46.6173 60.2346 2.13322 63.0606 -74.7715 50.1547 4.96799 52.5235 0.297414 TIMING: 43500 CPU: 374.02, 0.00852547/step Wall: 374.02, 0.00852547/step, 0.133803 hours remaining, 3838.343750 MB of memory in use. ENERGY: 43500 1858.4833 10339.3673 6889.5680 82.7581 -67655.8077 -607.2210 0.0000 0.0000 22065.5308 -27027.3213 311.8673 -49092.8521 -26768.4314 310.0151 -420.1792 -367.7496 311139.7014 -40.5178 -40.3638 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 -177.731 -180.339 310.969 -180.339 -110.734 582.593 310.969 582.593 -93.1512 GPRESSURE: 44000 -177.62 6.80345 443.853 -148.606 6.60553 467.999 317.51 477.504 -138.608 PRESSAVG: 44000 27.0897 10.8593 0.673908 10.8593 -7.28004 50.1315 0.673908 50.1315 1.24178 GPRESSAVG: 44000 27.9682 9.22216 1.16612 10.7591 -7.29285 52.1171 1.02749 49.8824 0.690852 TIMING: 44000 CPU: 378.235, 0.00842895/step Wall: 378.235, 0.00842895/step, 0.131117 hours remaining, 3838.343750 MB of memory in use. ENERGY: 44000 1847.4160 10379.4393 6793.4092 79.1472 -67860.5686 -624.5099 0.0000 0.0000 22018.9214 -27366.7455 311.2086 -49385.6668 -27186.3923 310.9724 -127.2056 -103.2075 310629.2669 7.0171 7.1221 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 -76.0183 -206.525 -29.6596 -206.525 -505.681 346.141 -29.6596 346.141 -605.349 GPRESSURE: 44500 -93.5387 -385.69 -14.4255 82.2947 -513.14 503.334 -37.5132 192.943 -515.668 PRESSAVG: 44500 -53.4367 16.7658 40.6993 16.7658 -67.5334 64.4242 40.6993 64.4242 11.2883 GPRESSAVG: 44500 -55.4467 17.7832 42.9352 16.7802 -67.4869 61.8122 38.6861 64.2676 12.311 TIMING: 44500 CPU: 382.491, 0.00851318/step Wall: 382.491, 0.00851318/step, 0.131245 hours remaining, 3838.343750 MB of memory in use. ENERGY: 44500 1898.9541 10338.9996 6809.5808 75.7072 -67680.4479 -607.9674 0.0000 0.0000 21762.8340 -27402.3396 307.5891 -49165.1736 -27318.5845 310.2752 -395.6826 -374.1157 310785.1456 -36.5606 -36.8742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 387.929 LDB: ============== END OF LOAD BALANCING =============== 387.929 LDB: =============== DONE WITH MIGRATION ================ 387.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 388.27 LDB: Largest compute 3199 load 0.037416 is 12.6% of average load 0.297509 LDB: Average compute 0.010211 is 3.4% of average load 0.297509 LDB: TIME 388.273 LOAD: AVG 0.297509 MAX 0.326115 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 388.275 LOAD: AVG 0.297509 MAX 0.326115 PROXIES: TOTAL 1118 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 388.278 LOAD: AVG 0.297509 MAX 0.31373 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 388.281 LDB: =============== DONE WITH MIGRATION ================ 388.284 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 -272.117 -53.6871 -442.318 -53.6871 -324.201 36.2807 -442.318 36.2807 -879.257 GPRESSURE: 45000 -186.427 118.136 -367.361 -226.339 -211.976 -136.541 -351.526 -133.307 -956.354 PRESSAVG: 45000 -124.149 -10.7939 3.56479 -10.7939 -65.4006 35.4951 3.56479 35.4951 6.60477 GPRESSAVG: 45000 -124.964 -11.6304 3.72617 -11.0077 -63.7941 35.9712 4.72891 34.7832 5.67344 TIMING: 45000 CPU: 386.751, 0.00852025/step Wall: 386.751, 0.00852025/step, 0.130171 hours remaining, 3838.343750 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 1934.8398 10270.4002 6897.7511 86.0651 -67464.8253 -840.1392 0.0000 0.0000 22010.1092 -27105.7990 311.0840 -49115.9082 -26957.1599 310.1079 -491.8584 -451.5855 311902.8250 -60.9815 -61.0281 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 -177.859 128.069 17.2199 128.069 -238.317 -6.00051 17.2199 -6.00051 281.576 GPRESSURE: 45500 -155.947 101.206 17.3925 165.901 -163.532 -16.2242 54.1633 49.2086 248.998 PRESSAVG: 45500 -61.5238 -14.5517 49.8668 -14.5517 -50.1303 -25.0379 49.8668 -25.0379 17.3998 GPRESSAVG: 45500 -59.8878 -13.9207 49.7316 -14.3022 -50.8387 -26.457 48.4888 -25.1265 17.9921 TIMING: 45500 CPU: 391.007, 0.00851197/step Wall: 391.007, 0.00851197/step, 0.128862 hours remaining, 3838.343750 MB of memory in use. ENERGY: 45500 1846.2192 10354.2002 6858.1590 89.3850 -67593.1329 -734.3553 0.0000 0.0000 21968.6669 -27210.8580 310.4983 -49179.5248 -26971.5088 311.0979 -44.8665 -23.4937 311557.4513 -31.4181 -30.9115 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 155.641 -88.8494 176.77 -88.8494 -463.559 188.322 176.77 188.322 632.495 GPRESSURE: 46000 276.624 54.2353 310.549 -182.494 -465.504 86.4161 -94.1753 233.136 570.572 PRESSAVG: 46000 -14.1898 -19.5102 4.1666 -19.5102 -38.2443 57.9002 4.1666 57.9002 13.8854 GPRESSAVG: 46000 -14.1355 -20.8861 3.43641 -20.1517 -39.2822 58.5988 4.45569 59.6739 14.5959 TIMING: 46000 CPU: 395.285, 0.00855435/step Wall: 395.285, 0.00855434/step, 0.128315 hours remaining, 3838.343750 MB of memory in use. ENERGY: 46000 1801.9278 10394.6335 6834.5059 93.7008 -67671.1155 -684.5215 0.0000 0.0000 21935.0683 -27295.8008 310.0234 -49230.8691 -27155.9545 310.5247 108.1924 127.2309 310440.2404 -12.8496 -12.9406 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 -67.672 -193.216 195.298 -193.216 40.3235 -247.83 195.298 -247.83 -409.141 GPRESSURE: 46500 -118.139 -284.289 187.476 0.276264 2.60108 -274.965 -20.2116 -75.0977 -344.151 PRESSAVG: 46500 -4.18076 -32.6823 21.1887 -32.6823 89.5094 -16.9374 21.1887 -16.9374 0.725604 GPRESSAVG: 46500 -4.02186 -34.0562 20.7023 -32.2568 87.8139 -17.3351 19.534 -16.4547 -0.580398 TIMING: 46500 CPU: 399.539, 0.00850982/step Wall: 399.539, 0.00850982/step, 0.126465 hours remaining, 3838.343750 MB of memory in use. ENERGY: 46500 1862.3943 10385.1963 6884.2420 78.6475 -67726.5582 -615.4141 0.0000 0.0000 21848.0043 -27283.4880 308.7929 -49131.4922 -27194.0341 309.8689 -145.4965 -153.2297 310860.7075 28.6848 27.7372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 401.593 LDB: ============== END OF LOAD BALANCING =============== 401.593 LDB: =============== DONE WITH MIGRATION ================ 401.594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 401.937 LDB: Largest compute 3094 load 0.040380 is 13.5% of average load 0.299630 LDB: Average compute 0.010250 is 3.4% of average load 0.299630 LDB: TIME 401.94 LOAD: AVG 0.29963 MAX 0.338009 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 401.942 LOAD: AVG 0.29963 MAX 0.338009 PROXIES: TOTAL 1117 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 401.945 LOAD: AVG 0.29963 MAX 0.315611 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 401.948 LDB: =============== DONE WITH MIGRATION ================ 401.95 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 305.937 -149.115 -375.229 -149.115 426.921 437.19 -375.229 437.19 840.633 GPRESSURE: 47000 339.771 -127.32 -367.237 -250.791 446.89 457.717 -361.759 322.467 777.779 PRESSAVG: 47000 4.82832 -24.0718 31.7835 -24.0718 49.2871 65.1605 31.7835 65.1605 -4.14625 GPRESSAVG: 47000 4.5749 -23.818 31.8707 -24.0457 49.6449 66.1515 31.4918 66.0666 -4.63929 TIMING: 47000 CPU: 403.798, 0.00851664/step Wall: 403.798, 0.00851664/step, 0.125384 hours remaining, 3838.343750 MB of memory in use. ENERGY: 47000 1842.4725 10398.4738 6883.0702 80.7586 -67632.5499 -623.6625 0.0000 0.0000 21985.0344 -27066.4029 310.7296 -49051.4373 -26861.0726 311.6760 524.4971 521.4800 311108.6301 16.6564 16.5268 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 -154.111 330.049 -384.906 330.049 230.015 106.292 -384.906 106.292 22.8329 GPRESSURE: 47500 -14.9685 235.521 -393.047 270.139 80.3072 23.7989 -290.911 35.5816 1.41024 PRESSAVG: 47500 -74.8476 -5.81653 4.98583 -5.81653 -66.2221 21.8691 4.98583 21.8691 -0.449611 GPRESSAVG: 47500 -76.3861 -7.54021 6.01733 -6.71625 -66.535 21.9531 5.91561 22.7242 0.793798 TIMING: 47500 CPU: 408.072, 0.00854793/step Wall: 408.072, 0.00854793/step, 0.124657 hours remaining, 3838.343750 MB of memory in use. ENERGY: 47500 1867.1256 10496.0609 6837.3299 81.0143 -67852.1180 -455.9009 0.0000 0.0000 21949.2535 -27077.2347 310.2239 -49026.4882 -26991.0029 311.6971 32.9122 22.2496 312182.2771 -47.1731 -47.3758 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 -323.944 255.039 -102.746 255.039 -379.267 -58.3636 -102.746 -58.3636 -1027.9 GPRESSURE: 48000 -36.6064 296.711 -176.196 249.795 -438.492 -14.2925 -168.633 -209.764 -1138.57 PRESSAVG: 48000 -85.2425 13.2759 -27.4982 13.2759 47.5567 26.0659 -27.4982 26.0659 -1.37421 GPRESSAVG: 48000 -84.9091 13.8863 -26.8948 12.4987 49.2834 28.6336 -30.3655 27.491 -2.11467 TIMING: 48000 CPU: 412.336, 0.00852824/step Wall: 412.336, 0.00852824/step, 0.123186 hours remaining, 3838.343750 MB of memory in use. ENERGY: 48000 1925.3307 10348.6042 6881.6981 84.8490 -67443.5976 -782.8650 0.0000 0.0000 22030.7326 -26955.2479 311.3755 -48985.9805 -26621.3653 310.4722 -577.0378 -537.8903 311688.9703 -13.0200 -12.5801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 415.233 LDB: ============== END OF LOAD BALANCING =============== 415.233 LDB: =============== DONE WITH MIGRATION ================ 415.234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 415.572 LDB: Largest compute 106 load 0.038342 is 12.8% of average load 0.298404 LDB: Average compute 0.010226 is 3.4% of average load 0.298404 LDB: TIME 415.574 LOAD: AVG 0.298404 MAX 0.321959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 415.577 LOAD: AVG 0.298404 MAX 0.321959 PROXIES: TOTAL 1119 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 415.581 LOAD: AVG 0.298404 MAX 0.314519 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 415.583 LDB: =============== DONE WITH MIGRATION ================ 415.586 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 -95.6037 -295.276 -104.667 -295.276 -110.969 -132.915 -104.667 -132.915 -225.95 GPRESSURE: 48500 144.777 -331.451 69.3491 -357.038 -323.085 -117.005 -40.7513 -101.59 -195.804 PRESSAVG: 48500 -58.3262 -21.2043 24.7549 -21.2043 -77.3263 40.9791 24.7549 40.9791 1.45907 GPRESSAVG: 48500 -57.8327 -20.9974 22.8313 -22.0468 -79.0942 40.8073 23.796 41.0294 1.98094 TIMING: 48500 CPU: 416.607, 0.00854321/step Wall: 416.607, 0.00854321/step, 0.122215 hours remaining, 3838.343750 MB of memory in use. ENERGY: 48500 1917.5981 10444.1065 6805.2442 65.2307 -67673.5492 -690.9189 0.0000 0.0000 22005.5951 -27126.6934 311.0202 -49132.2886 -26967.0747 310.8853 -144.1743 -124.7037 310645.2236 -44.7311 -44.9820 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 223.147 8.81172 86.6564 8.81172 -189.079 72.5263 86.6564 72.5263 443.327 GPRESSURE: 49000 301.427 -115.188 79.2766 -30.584 -16.1419 -41.3965 166.446 316.062 280.347 PRESSAVG: 49000 -6.20906 -22.7598 -9.05668 -22.7598 -74.3853 -26.3254 -9.05668 -26.3254 -10.7077 GPRESSAVG: 49000 -9.01219 -22.6258 -11.2722 -24.7495 -72.0558 -25.9957 -8.38765 -27.7979 -11.6163 TIMING: 49000 CPU: 420.888, 0.00856032/step Wall: 420.888, 0.00856032/step, 0.121271 hours remaining, 3838.343750 MB of memory in use. ENERGY: 49000 1930.4228 10224.1064 6779.3149 83.0219 -67801.8989 -713.7056 0.0000 0.0000 21884.6307 -27614.1078 309.3105 -49498.7385 -27529.5932 310.4616 159.1319 188.5441 309717.7000 -30.4340 -30.8948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 49500 TO 310 KELVIN. PRESSURE: 49500 -40.6647 152.617 -196.851 152.617 33.4026 -225.908 -196.851 -225.908 685.928 GPRESSURE: 49500 35.4215 101.461 -215.688 127.301 80.4556 -196.743 -272.946 -414.521 563.82 PRESSAVG: 49500 55.833 -27.6534 -29.2082 -27.6534 -15.4147 -19.964 -29.2082 -19.964 1.39005 GPRESSAVG: 49500 55.1356 -28.3014 -26.6917 -27.963 -14.4818 -20.1678 -28.9437 -18.3632 0.0735898 TIMING: 49500 CPU: 425.218, 0.0086607/step Wall: 425.218, 0.0086607/step, 0.12149 hours remaining, 3838.343750 MB of memory in use. ENERGY: 49500 1887.5675 10295.6184 6829.5499 81.0440 -67818.9990 -539.3158 0.0000 0.0000 21791.6236 -27472.9114 307.9960 -49264.5350 -27303.9482 308.6340 226.2218 226.5658 310943.3195 13.9361 13.5758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 428.974 LDB: ============== END OF LOAD BALANCING =============== 428.974 LDB: =============== DONE WITH MIGRATION ================ 428.976 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 429.32 LDB: Largest compute 2928 load 0.040735 is 13.6% of average load 0.299354 LDB: Average compute 0.010238 is 3.4% of average load 0.299354 LDB: TIME 429.322 LOAD: AVG 0.299354 MAX 0.326792 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 429.325 LOAD: AVG 0.299354 MAX 0.326792 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 429.327 LOAD: AVG 0.299354 MAX 0.315656 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 429.329 LDB: =============== DONE WITH MIGRATION ================ 429.332 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 322.576 -170.064 208.445 -170.064 260.505 174.515 208.445 174.515 464.643 GPRESSURE: 50000 382.012 -187.807 254.949 -386.2 319.922 109.936 155.756 292.963 356.099 PRESSAVG: 50000 11.4193 -62.5452 41.6338 -62.5452 23.1643 -30.8349 41.6338 -30.8349 -4.86235 GPRESSAVG: 50000 11.4211 -61.3451 41.2625 -62.3502 23.3991 -32.3056 41.8263 -28.4631 -4.69204 TIMING: 50000 CPU: 429.504, 0.00857148/step Wall: 429.504, 0.00857148/step, 0.119048 hours remaining, 3838.343750 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 1838.9191 10348.8894 6811.7570 73.0309 -67712.6787 -610.3832 0.0000 0.0000 22031.4370 -27219.0284 311.3855 -49250.4654 -27023.5218 309.6351 349.2411 352.6778 310310.5140 9.9071 10.0427 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 -354.502 131.971 311.068 131.971 233.715 14.0252 311.068 14.0252 365.525 GPRESSURE: 50500 -263.138 67.1884 427.37 -24.8796 321.23 132.428 298.726 -75.4977 277.718 PRESSAVG: 50500 -10.2924 -34.5629 -22.1132 -34.5629 -104.891 -33.417 -22.1132 -33.417 -7.97313 GPRESSAVG: 50500 -10.4811 -34.6068 -22.8776 -36.1416 -103.896 -32.6483 -21.4942 -35.4384 -6.7921 TIMING: 50500 CPU: 433.74, 0.00847247/step Wall: 433.74, 0.00847247/step, 0.116497 hours remaining, 3838.343750 MB of memory in use. ENERGY: 50500 1907.8045 10371.2112 6830.4664 78.3606 -67956.6059 -477.1862 0.0000 0.0000 21980.9620 -27264.9872 310.6721 -49245.9493 -26981.3319 309.5354 81.5791 111.9365 310932.7267 -41.0522 -40.3896 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 -441.86 77.9753 -204.082 77.9753 -173.927 -5.45102 -204.082 -5.45102 -526.61 GPRESSURE: 51000 -376.214 -88.7557 -105.88 -62.3109 -143.113 108.254 -272.005 83.6695 -557.447 PRESSAVG: 51000 42.93 -30.8141 15.4452 -30.8141 -10.1497 62.9858 15.4452 62.9858 5.45027 GPRESSAVG: 51000 41.2385 -30.9018 16.5264 -29.1462 -10.9285 63.6302 15.9615 64.4198 6.08775 TIMING: 51000 CPU: 438.004, 0.00852736/step Wall: 438.004, 0.00852736/step, 0.116067 hours remaining, 3838.343750 MB of memory in use. ENERGY: 51000 1851.8334 10307.1066 6834.7513 74.3016 -67523.1943 -844.0519 0.0000 0.0000 21852.4432 -27446.8102 308.8556 -49299.2534 -27283.6401 309.7109 -380.7990 -358.9245 311177.9833 12.7435 12.1326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 442.602 LDB: ============== END OF LOAD BALANCING =============== 442.603 LDB: =============== DONE WITH MIGRATION ================ 442.604 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 442.945 LDB: Largest compute 3199 load 0.039868 is 13.4% of average load 0.298109 LDB: Average compute 0.010197 is 3.4% of average load 0.298109 LDB: TIME 442.948 LOAD: AVG 0.298109 MAX 0.325414 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 442.95 LOAD: AVG 0.298109 MAX 0.325414 PROXIES: TOTAL 1116 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 442.955 LOAD: AVG 0.298109 MAX 0.314317 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 442.957 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 442.96 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 -171.338 6.8189 -138.974 6.8189 270.174 16.8726 -138.974 16.8726 305.432 GPRESSURE: 51500 44.1065 135.144 -42.267 41.3228 255.575 25.0142 5.21131 17.1191 175.987 PRESSAVG: 51500 33.2526 -85.2947 -20.6219 -85.2947 -81.3472 38.9173 -20.6219 38.9173 4.77081 GPRESSAVG: 51500 33.433 -84.2864 -19.3503 -83.9747 -81.8032 39.4572 -20.6895 40.3059 4.20299 TIMING: 51500 CPU: 442.656, 0.00930539/step Wall: 442.656, 0.00930539/step, 0.125364 hours remaining, 3838.343750 MB of memory in use. ENERGY: 51500 1855.5619 10339.8324 6800.1931 73.5079 -67566.0329 -676.8838 0.0000 0.0000 21880.2615 -27293.5599 309.2488 -49173.8214 -27187.5583 309.3992 134.7561 158.5562 311207.1336 -14.4412 -14.7224 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 -436.196 -25.1692 467.315 -25.1692 -388.447 -93.5702 467.315 -93.5702 -353.828 GPRESSURE: 52000 -464.793 -260.595 610.265 74.3781 -287.86 91.3754 409.651 -40.5883 -270.376 PRESSAVG: 52000 -79.9224 -34.3221 8.77839 -34.3221 -101.834 79.8865 8.77839 79.8865 8.33857 GPRESSAVG: 52000 -81.7308 -34.8853 6.82397 -33.4478 -102.785 80.7433 10.593 78.4458 7.08362 TIMING: 52000 CPU: 446.892, 0.0084705/step Wall: 446.892, 0.0084705/step, 0.11294 hours remaining, 3838.343750 MB of memory in use. ENERGY: 52000 1872.6857 10229.6559 6844.7057 90.9251 -67497.7238 -810.4031 0.0000 0.0000 22056.7527 -27213.4018 311.7433 -49270.1544 -26847.1930 308.4735 -392.8234 -341.0093 311407.4575 -57.8058 -59.1442 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 -189.149 198.494 249.859 198.494 -516.372 -37.075 249.859 -37.075 364.073 GPRESSURE: 52500 -175.944 227.152 347.427 122.73 -452.362 -103.984 356.761 -14.276 310.355 PRESSAVG: 52500 21.525 -7.15286 49.2127 -7.15286 -94.9641 -8.34941 49.2127 -8.34941 16.3209 GPRESSAVG: 52500 22.3027 -6.48595 49.0931 -9.50245 -95.7508 -8.48836 49.6587 -10.2751 15.4539 TIMING: 52500 CPU: 451.116, 0.00844964/step Wall: 451.116, 0.00844964/step, 0.111488 hours remaining, 3838.343750 MB of memory in use. ENERGY: 52500 1827.5668 10377.6639 6887.3215 87.4183 -67588.3580 -697.3807 0.0000 0.0000 21901.5376 -27204.2306 309.5495 -49105.7682 -27038.0106 309.9459 -113.8162 -105.9834 310958.2225 -19.0394 -19.3314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 LDB: ============= START OF LOAD BALANCING ============== 456.553 LDB: ============== END OF LOAD BALANCING =============== 456.554 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 456.555 LDB: ============= START OF LOAD BALANCING ============== 456.892 LDB: Largest compute 106 load 0.040996 is 13.7% of average load 0.299575 LDB: Average compute 0.010246 is 3.4% of average load 0.299575 LDB: TIME 456.895 LOAD: AVG 0.299575 MAX 0.32959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 456.897 LOAD: AVG 0.299575 MAX 0.32959 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 456.9 LOAD: AVG 0.299575 MAX 0.316029 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 456.902 LDB: =============== DONE WITH MIGRATION ================ 456.904 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 194.217 226.997 312.308 226.997 -307.103 530.566 312.308 530.566 -275.817 GPRESSURE: 53000 274.477 330.259 276.984 27.5768 -389.355 621.648 372.841 444.287 -275.932 PRESSAVG: 53000 1.83501 2.80255 33.5232 2.80255 -7.62935 36.7523 33.5232 36.7523 18.746 GPRESSAVG: 53000 2.43057 5.86804 32.6457 2.96559 -8.44717 36.9267 35.0295 37.0911 19.9342 TIMING: 53000 CPU: 455.376, 0.00851923/step Wall: 455.376, 0.00851923/step, 0.111223 hours remaining, 3838.343750 MB of memory in use. ENERGY: 53000 1883.2415 10285.9556 6904.4559 77.1713 -67675.2033 -796.3694 0.0000 0.0000 21944.1558 -27376.5927 310.1518 -49320.7485 -27191.3550 309.6743 -129.5678 -130.2701 310269.8485 4.3172 4.6392 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 -567.739 -129.57 11.4569 -129.57 -552.41 26.8918 11.4569 26.8918 38.928 GPRESSURE: 53500 -482.81 164.084 -41.7464 -169.958 -670.346 101.504 18.3639 20.4376 96.0193 PRESSAVG: 53500 40.6549 -25.7656 -36.0371 -25.7656 60.2507 45.3019 -36.0371 45.3019 -14.0114 GPRESSAVG: 53500 40.7024 -23.0609 -37.3713 -24.6638 60.2004 43.3722 -36.9284 44.4654 -14.979 TIMING: 53500 CPU: 459.628, 0.008503/step Wall: 459.628, 0.008503/step, 0.10983 hours remaining, 3838.343750 MB of memory in use. ENERGY: 53500 1857.9000 10261.7617 6861.6361 75.3952 -67796.3587 -722.2686 0.0000 0.0000 21975.0093 -27486.9252 310.5879 -49461.9345 -27303.5738 309.8444 -360.4067 -352.3787 309420.0609 28.9647 28.6413 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 3.54525 -463.408 28.6641 -463.408 -183.645 -16.957 28.6641 -16.957 -439.941 GPRESSURE: 54000 50.959 -588.275 -14.8841 -360.521 -126.915 -24.1218 221.19 -75.8611 -466.056 PRESSAVG: 54000 -55.9927 -79.2853 -54.9878 -79.2853 7.79091 45.5531 -54.9878 45.5531 6.69891 GPRESSAVG: 54000 -55.2774 -78.2044 -55.1921 -78.3584 6.90151 47.3521 -54.9499 44.1267 8.00479 TIMING: 54000 CPU: 463.856, 0.00845633/step Wall: 463.856, 0.00845633/step, 0.108053 hours remaining, 3838.343750 MB of memory in use. ENERGY: 54000 1867.3817 10333.0642 6910.9229 100.2269 -67653.2706 -806.2049 0.0000 0.0000 21912.8563 -27335.0235 309.7095 -49247.8799 -27162.5591 310.2784 -206.6803 -180.6707 310047.5439 -13.8343 -13.4570 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 135.254 -235.856 395.07 -235.856 250.059 538.485 395.07 538.485 -80.4542 GPRESSURE: 54500 238.133 -197.796 352.356 -70.1954 179.613 500.636 272.363 516.628 -111.1 PRESSAVG: 54500 -41.3449 -55.6282 -72.8799 -55.6282 7.652 45.3722 -72.8799 45.3722 5.8403 GPRESSAVG: 54500 -43.5142 -56.0733 -72.6698 -55.8279 7.62124 44.23 -71.6928 46.062 4.92582 TIMING: 54500 CPU: 468.174, 0.00863712/step Wall: 468.174, 0.00863712/step, 0.109164 hours remaining, 3838.343750 MB of memory in use. ENERGY: 54500 1906.6802 10383.8869 6882.1203 83.1816 -67877.4921 -499.7897 0.0000 0.0000 21676.2282 -27445.1846 306.3650 -49121.4127 -27301.2340 309.8676 101.6196 102.2157 311242.2375 -9.2842 -10.3224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 470.229 LDB: ============== END OF LOAD BALANCING =============== 470.229 LDB: =============== DONE WITH MIGRATION ================ 470.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 470.567 LDB: Largest compute 155 load 0.039070 is 13.1% of average load 0.298353 LDB: Average compute 0.010225 is 3.4% of average load 0.298353 LDB: TIME 470.57 LOAD: AVG 0.298353 MAX 0.323252 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 470.572 LOAD: AVG 0.298353 MAX 0.323252 PROXIES: TOTAL 1115 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 470.574 LOAD: AVG 0.298353 MAX 0.314542 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 470.577 LDB: =============== DONE WITH MIGRATION ================ 470.58 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 366.199 217.972 -71.3023 217.972 174.962 -139.128 -71.3023 -139.128 1013.58 GPRESSURE: 55000 345.394 99.4071 -74.3812 179.257 233.816 92.3707 -302.517 -213.213 975.867 PRESSAVG: 55000 -40.8038 -57.6477 -40.3299 -57.6477 -73.5271 30.4181 -40.3299 30.4181 -1.46039 GPRESSAVG: 55000 -42.3043 -57.9593 -40.01 -55.8202 -70.3893 31.3591 -40.4102 32.248 -1.18359 TIMING: 55000 CPU: 472.428, 0.00850716/step Wall: 472.428, 0.00850716/step, 0.10634 hours remaining, 3838.343750 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 1898.1926 10428.2753 6853.8117 78.0335 -68074.2679 -472.9200 0.0000 0.0000 21710.2954 -27578.5795 306.8465 -49288.8749 -27435.0363 308.3021 518.2480 518.3588 310671.1881 -38.5971 -37.9590 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 14.9914 141.004 60.4388 141.004 -710.761 81.0567 60.4388 81.0567 190.308 GPRESSURE: 55500 -38.5951 118.227 73.8373 -76.7556 -571.995 -33.0743 -48.9938 189.318 143.488 PRESSAVG: 55500 -81.8127 -33.7421 8.80675 -33.7421 -2.21698 25.5169 8.80675 25.5169 -0.738893 GPRESSAVG: 55500 -83.2084 -32.1252 10.0481 -33.512 -3.03146 26.1719 5.72775 24.0733 -0.453013 TIMING: 55500 CPU: 476.662, 0.00846787/step Wall: 476.662, 0.00846787/step, 0.104672 hours remaining, 3838.343750 MB of memory in use. ENERGY: 55500 1864.5126 10295.5799 6866.1670 83.2420 -67840.7520 -759.6497 0.0000 0.0000 21789.0844 -27701.8158 307.9601 -49490.9001 -27503.3707 307.6300 -168.4871 -155.7004 310696.8471 -28.2562 -28.8976 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 -133.776 -146.081 -236.107 -146.081 -148.26 -167.238 -236.107 -167.238 -77.503 GPRESSURE: 56000 29.2792 -67.2523 -394.406 -23.6561 -289.484 -71.9878 -204.085 27.1217 -8.62636 PRESSAVG: 56000 -49.025 30.3246 -41.2529 30.3246 -35.2614 27.5603 -41.2529 27.5603 -11.0214 GPRESSAVG: 56000 -46.6273 29.2673 -40.944 33.6677 -37.2088 29.5928 -40.3945 27.0559 -10.9751 TIMING: 56000 CPU: 480.879, 0.00843351/step Wall: 480.879, 0.00843351/step, 0.103076 hours remaining, 3838.343750 MB of memory in use. ENERGY: 56000 1835.5421 10306.4764 6881.5077 77.5990 -67745.2191 -597.2537 0.0000 0.0000 21925.2375 -27316.1103 309.8845 -49241.3478 -27059.0159 307.4221 -119.8464 -89.6105 310085.0458 -31.7693 -31.6037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 483.779 LDB: ============== END OF LOAD BALANCING =============== 483.779 LDB: =============== DONE WITH MIGRATION ================ 483.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 484.12 LDB: Largest compute 106 load 0.037930 is 12.6% of average load 0.300165 LDB: Average compute 0.010250 is 3.4% of average load 0.300165 LDB: TIME 484.122 LOAD: AVG 0.300165 MAX 0.324434 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 484.125 LOAD: AVG 0.300165 MAX 0.324434 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 484.126 LOAD: AVG 0.300165 MAX 0.316079 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 484.129 LDB: =============== DONE WITH MIGRATION ================ 484.132 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 -252.174 -136.669 -408.782 -136.669 155.201 -14.9925 -408.782 -14.9925 443.52 GPRESSURE: 56500 -214.51 -35.3577 -525.716 0.257221 197.766 6.28848 -478.253 -178.5 491.179 PRESSAVG: 56500 -13.8728 57.0573 -7.9714 57.0573 -53.9425 61.9581 -7.9714 61.9581 0.93935 GPRESSAVG: 56500 -12.3194 58.1391 -10.532 56.0345 -52.528 60.8991 -7.74257 62.0555 -0.535882 TIMING: 56500 CPU: 485.123, 0.00848838/step Wall: 485.123, 0.00848838/step, 0.102568 hours remaining, 3838.343750 MB of memory in use. ENERGY: 56500 1965.4700 10295.4756 6898.4326 91.8646 -67538.6663 -695.2373 0.0000 0.0000 21807.0914 -27175.5693 308.2146 -48982.6607 -26998.5551 310.3497 115.5155 158.1449 310926.3404 -22.2920 -21.7944 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 160.472 -197.901 -244.748 -197.901 349.942 50.4282 -244.748 50.4282 -686.96 GPRESSURE: 57000 -26.9189 -68.9792 -117.693 -289.085 420.183 49.2195 -23.7108 265.966 -560.45 PRESSAVG: 57000 13.5242 25.4998 24.9688 25.4998 -103.322 4.15094 24.9688 4.15094 2.15401 GPRESSAVG: 57000 12.7849 25.0734 23.5703 23.344 -99.4958 3.51479 24.6046 3.87321 2.01378 TIMING: 57000 CPU: 489.447, 0.00864796/step Wall: 489.447, 0.00864796/step, 0.103295 hours remaining, 3838.343750 MB of memory in use. ENERGY: 57000 1897.9219 10361.8461 6824.2805 78.6836 -67869.0319 -594.2398 0.0000 0.0000 21945.6114 -27354.9283 310.1724 -49300.5397 -27266.6286 310.8178 -58.8485 -55.7286 310250.2281 -29.2147 -28.2324 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 592.197 296.06 -87.7429 296.06 4.00561 -298.501 -87.7429 -298.501 321.191 GPRESSURE: 57500 581.738 237.082 -140.957 279.692 63.3653 -227.165 14.0537 -281.551 310.295 PRESSAVG: 57500 50.9631 58.61 -3.3483 58.61 7.30365 6.35059 -3.3483 6.35059 19.4408 GPRESSAVG: 57500 48.7399 59.9551 -2.14955 60.009 6.74046 7.70974 -3.51704 6.36868 19.5685 TIMING: 57500 CPU: 493.683, 0.00847281/step Wall: 493.683, 0.00847281/step, 0.100026 hours remaining, 3838.343750 MB of memory in use. ENERGY: 57500 1851.2379 10263.0397 6882.4562 100.5850 -67932.9225 -547.8562 0.0000 0.0000 21883.8541 -27499.6058 309.2996 -49383.4599 -27395.3634 310.4032 305.7980 318.4661 309769.2375 25.9025 25.0163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 497.445 LDB: ============== END OF LOAD BALANCING =============== 497.445 LDB: =============== DONE WITH MIGRATION ================ 497.446 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 497.785 LDB: Largest compute 908 load 0.039918 is 13.4% of average load 0.298530 LDB: Average compute 0.010220 is 3.4% of average load 0.298530 LDB: TIME 497.789 LOAD: AVG 0.29853 MAX 0.322576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 497.791 LOAD: AVG 0.29853 MAX 0.322576 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 497.793 LOAD: AVG 0.29853 MAX 0.314857 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 497.796 LDB: =============== DONE WITH MIGRATION ================ 497.797 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 -618.152 223.254 -71.8144 223.254 -15.1534 247.886 -71.8144 247.886 -616.171 GPRESSURE: 58000 -483.085 232.921 -64.5753 186.05 -16.9898 194.989 -98.8674 216.999 -797.535 PRESSAVG: 58000 -28.4721 96.7069 6.35164 96.7069 -95.6906 1.84498 6.35164 1.84498 1.66102 GPRESSAVG: 58000 -27.7902 95.0221 6.34069 95.252 -96.7425 -0.684921 6.6618 3.3882 1.54664 TIMING: 58000 CPU: 497.968, 0.00856911/step Wall: 497.968, 0.0085691/step, 0.0999729 hours remaining, 3838.343750 MB of memory in use. ENERGY: 58000 1880.1466 10184.9111 6774.5838 74.7446 -67849.7804 -753.3942 0.0000 0.0000 22066.3987 -27622.3897 311.8796 -49688.7884 -27429.3609 309.0535 -416.4921 -432.5365 310573.4537 -40.8339 -40.9954 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 142.947 179.901 -90.8293 179.901 -307.467 -91.3841 -90.8293 -91.3841 -169.827 GPRESSURE: 58500 217.889 97.5818 -169.145 284.108 -284.782 1.78607 116.473 -185.555 -151.15 PRESSAVG: 58500 -30.0551 5.1755 -42.3096 5.1755 -61.534 25.0528 -42.3096 25.0528 5.0444 GPRESSAVG: 58500 -28.4871 7.0366 -41.6015 6.66639 -60.9866 24.756 -43.1492 24.3805 5.68485 TIMING: 58500 CPU: 502.327, 0.00871839/step Wall: 502.327, 0.00871839/step, 0.100504 hours remaining, 3838.343750 MB of memory in use. ENERGY: 58500 1881.3265 10298.5899 6848.5256 84.4142 -67641.1935 -776.5919 0.0000 0.0000 21991.3211 -27313.6081 310.8185 -49304.9292 -27051.2675 308.6402 -111.4492 -72.6807 310528.6629 -28.8482 -27.9296 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 -483.547 376.003 118.705 376.003 393.393 150.636 118.705 150.636 450.029 GPRESSURE: 59000 -407.078 245.148 181.809 134.961 558.063 54.4373 138.244 -10.5328 381.24 PRESSAVG: 59000 -29.1123 1.04999 21.178 1.04999 -69.0436 -15.0882 21.178 -15.0882 -22.2127 GPRESSAVG: 59000 -29.0066 -0.477418 21.1953 0.903429 -68.7816 -15.1093 19.3096 -16.8071 -22.6119 TIMING: 59000 CPU: 506.608, 0.00856248/step Wall: 506.608, 0.00856248/step, 0.0975171 hours remaining, 3838.343750 MB of memory in use. ENERGY: 59000 1886.3621 10421.8926 6853.3686 83.0073 -67510.6119 -752.1125 0.0000 0.0000 21924.5024 -27093.5913 309.8741 -49018.0938 -26828.9025 310.1274 119.9586 177.4086 310450.6411 -40.1228 -40.1334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 511.309 LDB: ============== END OF LOAD BALANCING =============== 511.309 LDB: =============== DONE WITH MIGRATION ================ 511.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 511.65 LDB: Largest compute 2928 load 0.039741 is 13.3% of average load 0.299022 LDB: Average compute 0.010257 is 3.4% of average load 0.299022 LDB: TIME 511.654 LOAD: AVG 0.299022 MAX 0.324576 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 511.656 LOAD: AVG 0.299022 MAX 0.324576 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 511.66 LOAD: AVG 0.299022 MAX 0.315363 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 511.662 LDB: =============== DONE WITH MIGRATION ================ 511.664 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 59500 WRITING COORDINATES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 59500 TO 310 KELVIN. PRESSURE: 59500 -253.242 351.458 22.8316 351.458 64.3241 -14.6838 22.8316 -14.6838 414.642 GPRESSURE: 59500 -60.0915 243.046 2.39888 237.005 73.6472 -87.3794 81.3392 41.4879 202.637 PRESSAVG: 59500 17.0572 -9.47877 4.01942 -9.47877 98.0717 -61.5826 4.01942 -61.5826 11.3707 GPRESSAVG: 59500 16.718 -7.27645 5.87807 -9.76035 98.1826 -61.3836 6.54135 -59.0994 11.6943 TIMING: 59500 CPU: 510.97, 0.00872458/step Wall: 510.97, 0.00872458/step, 0.0981515 hours remaining, 3838.343750 MB of memory in use. ENERGY: 59500 1876.2086 10309.8939 6914.3778 80.8132 -67715.0782 -687.4766 0.0000 0.0000 21815.7857 -27405.4756 308.3375 -49221.2613 -27241.0958 311.1403 75.2415 72.0642 310163.2605 42.1666 42.1983 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 -308.431 -278.895 220.272 -278.895 73.3623 32.07 220.272 32.07 355.406 GPRESSURE: 60000 -247.583 -306.904 101.672 -223.717 -36.8608 59.6933 289.989 87.9856 361.747 PRESSAVG: 60000 -5.95797 27.7324 -16.3861 27.7324 9.0005 -13.9952 -16.3861 -13.9952 1.25143 GPRESSAVG: 60000 -5.88887 29.0734 -16.2498 29.6798 7.01093 -13.4468 -14.6696 -15.5402 2.26201 TIMING: 60000 CPU: 515.208, 0.00847606/step Wall: 515.208, 0.00847606/step, 0.0941785 hours remaining, 3838.343750 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 1879.8397 10326.0535 6873.5341 82.4777 -67824.6891 -524.1300 0.0000 0.0000 21869.9638 -27316.9502 309.1032 -49186.9140 -27179.8996 310.4201 40.1124 25.7677 309778.0802 1.4313 1.1280 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 -173.756 216.347 -25.4882 216.347 573.92 244.89 -25.4882 244.89 -305.341 GPRESSURE: 60500 -69.4925 184.201 -10.8437 355.547 328.687 -37.2349 -5.40285 227.639 -159.17 PRESSAVG: 60500 76.0996 15.7695 20.1896 15.7695 41.3077 30.108 20.1896 30.108 8.64466 GPRESSAVG: 60500 75.0687 13.687 20.3453 19.2492 41.7582 30.6465 18.6907 31.9251 8.69011 TIMING: 60500 CPU: 519.447, 0.00847723/step Wall: 519.447, 0.00847723/step, 0.093014 hours remaining, 3838.343750 MB of memory in use. ENERGY: 60500 1929.9094 10531.0103 6875.6536 85.5872 -67683.7138 -729.3897 0.0000 0.0000 21949.8309 -27041.1120 310.2321 -48990.9429 -26927.1741 311.9475 31.6075 33.3416 310744.8974 42.0173 41.8390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 524.878 LDB: ============== END OF LOAD BALANCING =============== 524.878 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 524.88 LDB: ============= START OF LOAD BALANCING ============== 525.222 LDB: Largest compute 2928 load 0.041669 is 13.9% of average load 0.299638 LDB: Average compute 0.010240 is 3.4% of average load 0.299638 LDB: TIME 525.225 LOAD: AVG 0.299638 MAX 0.329403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3838.34 MB LDB: TIME 525.227 LOAD: AVG 0.299638 MAX 0.329403 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: TIME 525.229 LOAD: AVG 0.299638 MAX 0.316098 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3838.34 MB LDB: ============== END OF LOAD BALANCING =============== 525.231 LDB: =============== DONE WITH MIGRATION ================ 525.233 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 -634.724 -253.382 -219.153 -253.382 -588.667 57.7638 -219.153 57.7638 -464.122 GPRESSURE: 61000 -610.159 -127.717 -154.309 -248.438 -247.406 94.3807 -307.587 31.0035 -724.792 PRESSAVG: 61000 33.5952 -0.441488 16.2982 -0.441488 -53.3366 18.2032 16.2982 18.2032 1.65742 GPRESSAVG: 61000 34.8861 -0.871054 17.2584 -0.112229 -53.1021 19.2054 16.2279 20.5811 2.85299 TIMING: 61000 CPU: 523.706, 0.00851799/step Wall: 523.706, 0.00851799/step, 0.0922782 hours remaining, 3838.343750 MB of memory in use. ENERGY: 61000 1916.2666 10442.2682 6899.8889 77.7159 -67705.9846 -746.4140 0.0000 0.0000 22188.8224 -26927.4366 313.6099 -49116.2590 -26640.0174 311.1300 -562.5047 -527.4523 311218.1167 -6.0280 -5.1210 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 -59.7872 268.829 -49.5059 268.829 224.711 265.392 -49.5059 265.392 463.967 GPRESSURE: 61500 75.6923 75.067 45.0429 138.861 197.146 274.135 -46.668 401.372 437.535 PRESSAVG: 61500 15.9335 -53.6831 -65.1756 -53.6831 -63.5046 -23.6745 -65.1756 -23.6745 -4.55896 GPRESSAVG: 61500 16.6204 -53.0565 -64.2929 -53.9544 -62.7898 -24.2788 -66.3777 -25.2962 -4.19672 TIMING: 61500 CPU: 527.961, 0.00850947/step Wall: 527.961, 0.00850947/step, 0.091004 hours remaining, 3844.343750 MB of memory in use. ENERGY: 61500 1843.7931 10338.3252 6913.0736 97.5577 -67852.7614 -508.9471 0.0000 0.0000 21759.7564 -27409.2025 307.5456 -49168.9589 -27351.1591 312.0453 209.6303 236.7912 310419.3609 -17.3767 -16.7887 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 72.6026 4.24314 88.6592 4.24314 131.176 89.9802 88.6592 89.9802 439.764 GPRESSURE: 62000 89.3104 -175.802 237.98 18.1508 290.442 103.796 171.853 39.2641 421.651 PRESSAVG: 62000 70.4892 -29.2531 -19.3263 -29.2531 -54.9167 -24.3839 -19.3263 -24.3839 9.16741 GPRESSAVG: 62000 68.4006 -29.6521 -19.8321 -29.413 -53.8148 -27.031 -18.9971 -24.8368 9.57813 TIMING: 62000 CPU: 532.274, 0.00862624/step Wall: 532.274, 0.00862624/step, 0.0910547 hours remaining, 3844.343750 MB of memory in use. ENERGY: 62000 1924.7635 10324.8499 6862.9811 97.8099 -67994.3872 -587.7663 0.0000 0.0000 22016.5813 -27355.1679 311.1755 -49371.7492 -27156.0931 310.2269 214.5142 267.1346 310131.4375 8.2466 8.0547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE AT STEP 62500 WRITING COORDINATES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 62500 TO 310 KELVIN. PRESSURE: 62500 -13.9716 41.0081 -115.648 41.0081 669.017 -238.944 -115.648 -238.944 337.593 GPRESSURE: 62500 -20.0436 209.219 -173.443 159.45 660.584 -299.912 81.0873 -365.663 420.789 PRESSAVG: 62500 82.7413 -43.8185 -12.2128 -43.8185 21.3048 50.5088 -12.2128 50.5088 4.84133 GPRESSAVG: 62500 82.1563 -44.6142 -14.6539 -44.1434 20.3695 49.5725 -10.066 51.5555 3.31788 TIMING: 62500 CPU: 536.556, 0.00856511/step Wall: 536.556, 0.00856511/step, 0.0892199 hours remaining, 3844.343750 MB of memory in use. ENERGY: 62500 1905.7614 10350.5432 6897.0622 88.7786 -67525.9021 -659.4992 0.0000 0.0000 21965.5298 -26977.7261 310.4539 -48943.2559 -26800.8431 310.5028 330.8794 353.7764 310913.5764 36.2958 35.2812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 538.612 LDB: ============== END OF LOAD BALANCING =============== 538.612 LDB: =============== DONE WITH MIGRATION ================ 538.613 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 538.95 LDB: Largest compute 3095 load 0.038773 is 13.0% of average load 0.298027 LDB: Average compute 0.010209 is 3.4% of average load 0.298027 LDB: TIME 538.953 LOAD: AVG 0.298027 MAX 0.323808 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.34 MB LDB: TIME 538.955 LOAD: AVG 0.298027 MAX 0.323808 PROXIES: TOTAL 1114 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3844.34 MB LDB: TIME 538.959 LOAD: AVG 0.298027 MAX 0.31428 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3844.34 MB LDB: ============== END OF LOAD BALANCING =============== 538.962 LDB: =============== DONE WITH MIGRATION ================ 538.964 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 703.615 -0.3959 39.5619 -0.3959 -144.078 -535.737 39.5619 -535.737 209.434 GPRESSURE: 63000 657.984 134.002 212.701 -296.205 -123.72 -306.988 89.1832 -451.01 196.69 PRESSAVG: 63000 12.9566 -20.4076 -45.3435 -20.4076 -77.3692 29.8997 -45.3435 29.8997 -8.85042 GPRESSAVG: 63000 11.7575 -25.8356 -44.8422 -20.0975 -74.8244 30.4253 -43.051 31.4786 -8.89941 TIMING: 63000 CPU: 540.816, 0.00851855/step Wall: 540.816, 0.00851855/step, 0.0875517 hours remaining, 3844.343750 MB of memory in use. ENERGY: 63000 1873.6216 10486.4804 6903.3285 86.7607 -67611.8822 -724.7089 0.0000 0.0000 21908.7822 -27077.6176 309.6519 -48986.3998 -26993.5947 311.3171 256.3236 243.6510 310794.8575 -24.4210 -23.9888 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 305.139 -183.313 -210.986 -183.313 -551.374 10.4328 -210.986 10.4328 -30.3023 GPRESSURE: 63500 160.872 -181.247 -220.02 11.855 -379.219 111.329 -138.723 -100.596 -59.4685 PRESSAVG: 63500 29.5502 26.9652 -46.5386 26.9652 26.2209 -66.6269 -46.5386 -66.6269 -2.11541 GPRESSAVG: 63500 31.2145 27.5879 -47.9578 28.5837 27.5026 -67.4249 -47.2324 -66.6795 -4.36855 TIMING: 63500 CPU: 545.063, 0.00849468/step Wall: 545.063, 0.00849468/step, 0.0861266 hours remaining, 3844.343750 MB of memory in use. ENERGY: 63500 1865.0285 10312.3411 6879.8102 78.6902 -67734.8270 -586.7917 0.0000 0.0000 22080.6549 -27105.0937 312.0811 -49185.7486 -26919.6777 310.9378 -92.1790 -92.6050 310705.6058 17.8852 18.1162 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 201.67 100.775 276.142 100.775 454.394 -322.592 276.142 -322.592 -625.349 GPRESSURE: 64000 155.117 207.359 -48.5765 68.8276 464.222 -333.699 202.386 -254.501 -479.091 PRESSAVG: 64000 -11.2227 7.65921 -26.1282 7.65921 -27.6293 -19.9085 -26.1282 -19.9085 -7.5969 GPRESSAVG: 64000 -10.5485 7.06401 -27.9967 8.09653 -26.982 -21.0782 -27.9918 -20.0537 -9.07902 TIMING: 64000 CPU: 549.318, 0.00850916/step Wall: 549.318, 0.00850916/step, 0.0850916 hours remaining, 3844.343750 MB of memory in use. ENERGY: 64000 1869.9058 10281.9010 6926.4047 85.0927 -67874.2162 -508.2119 0.0000 0.0000 22065.1521 -27153.9718 311.8620 -49219.1238 -26886.4880 310.4106 10.2384 46.7491 312232.1390 -15.4830 -15.5365 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 552.219 LDB: ============== END OF LOAD BALANCING =============== 552.22 LDB: =============== DONE WITH MIGRATION ================ 552.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 552.562 LDB: Largest compute 106 load 0.040893 is 13.7% of average load 0.299533 LDB: Average compute 0.010237 is 3.4% of average load 0.299533 LDB: TIME 552.565 LOAD: AVG 0.299533 MAX 0.326815 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.34 MB LDB: TIME 552.568 LOAD: AVG 0.299533 MAX 0.326815 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3844.34 MB LDB: TIME 552.57 LOAD: AVG 0.299533 MAX 0.315777 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3844.34 MB LDB: ============== END OF LOAD BALANCING =============== 552.573 LDB: =============== DONE WITH MIGRATION ================ 552.574 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 -231.094 -284.159 501.576 -284.159 598.647 224.414 501.576 224.414 -218.353 GPRESSURE: 64500 -210.09 -21.6277 512.365 -261.378 567.934 91.7824 336.752 187.161 -120.273 PRESSAVG: 64500 -94.6397 -42.9294 33.1893 -42.9294 -122.885 -37.1829 33.1893 -37.1829 -3.38821 GPRESSAVG: 64500 -91.9767 -43.0393 33.5133 -46.109 -122.418 -38.7997 33.1905 -37.7868 -4.86405 TIMING: 64500 CPU: 553.56, 0.00848447/step Wall: 553.56, 0.00848447/step, 0.0836663 hours remaining, 3844.343750 MB of memory in use. ENERGY: 64500 1860.5964 10326.0955 6864.8392 99.0819 -67662.7822 -682.1672 0.0000 0.0000 21855.1918 -27339.1447 308.8945 -49194.3365 -27170.1096 310.3666 49.7334 79.1902 311065.0831 -73.6375 -73.0863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64500 WRITING COORDINATES TO DCD FILE AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65000 TO 310 KELVIN. PRESSURE: 65000 601.665 9.28116 -113.138 9.28116 -120.35 -206.652 -113.138 -206.652 672.765 GPRESSURE: 65000 579.106 135.881 -126.005 -28.2143 6.81906 -285.819 -98.8184 -147.808 634.465 PRESSAVG: 65000 -54.0481 -1.8718 -6.52602 -1.8718 -68.7175 37.8723 -6.52602 37.8723 9.53353 GPRESSAVG: 65000 -53.7154 -0.044963 -6.22465 -1.4671 -68.0643 37.1845 -7.07531 39.6546 10.9864 TIMING: 65000 CPU: 557.793, 0.00846539/step Wall: 557.793, 0.00846539/step, 0.0823024 hours remaining, 3844.343750 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 1830.8055 10329.8201 6866.8181 100.8573 -67777.4411 -640.2442 0.0000 0.0000 22027.3470 -27262.0373 311.3276 -49289.3844 -26989.1716 308.9040 384.6934 406.7967 310253.2065 -37.7440 -36.9311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE AT STEP 65500 WRITING COORDINATES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 65500 TO 310 KELVIN. PRESSURE: 65500 -88.6477 -58.1639 -236.526 -58.1639 -548.324 -181.253 -236.526 -181.253 8.23194 GPRESSURE: 65500 17.8514 127.208 -74.0115 -60.152 -613.662 -185.265 -331.982 -89.3764 40.4603 PRESSAVG: 65500 -7.78312 20.3304 1.44527 20.3304 11.2856 -39.4285 1.44527 -39.4285 -2.47748 GPRESSAVG: 65500 -5.96045 18.3342 1.15091 21.42 10.4125 -39.3165 0.930498 -37.9452 -4.15727 TIMING: 65500 CPU: 562.148, 0.00871169/step Wall: 562.148, 0.00871169/step, 0.083487 hours remaining, 3844.343750 MB of memory in use. ENERGY: 65500 1864.1762 10230.2679 6860.3385 90.8620 -67887.9344 -572.0410 0.0000 0.0000 21969.2839 -27445.0469 310.5070 -49414.3308 -27270.6312 310.1814 -209.5801 -185.1168 311777.6123 0.3417 0.0983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 565.907 LDB: ============== END OF LOAD BALANCING =============== 565.907 LDB: =============== DONE WITH MIGRATION ================ 565.908 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 566.245 LDB: Largest compute 125 load 0.040206 is 13.5% of average load 0.297610 LDB: Average compute 0.010229 is 3.4% of average load 0.297610 LDB: TIME 566.248 LOAD: AVG 0.29761 MAX 0.319988 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.34 MB LDB: TIME 566.25 LOAD: AVG 0.29761 MAX 0.319988 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3844.34 MB LDB: TIME 566.252 LOAD: AVG 0.29761 MAX 0.3138 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3844.34 MB LDB: ============== END OF LOAD BALANCING =============== 566.254 LDB: =============== DONE WITH MIGRATION ================ 566.257 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 -546.112 -287.909 256.176 -287.909 -421.41 1.60608 256.176 1.60608 -1338.65 GPRESSURE: 66000 -555.681 -322.774 143.246 -444.86 -303.575 -31.7063 200.973 108.251 -1359.16 PRESSAVG: 66000 -4.21142 -9.41315 18.3619 -9.41315 -54.1905 -19.8036 18.3619 -19.8036 3.4572 GPRESSAVG: 66000 -4.3098 -8.15697 17.7449 -8.02885 -54.226 -20.1288 21.854 -18.7889 3.18053 TIMING: 66000 CPU: 566.412, 0.0085265/step Wall: 566.412, 0.0085265/step, 0.0805281 hours remaining, 3844.343750 MB of memory in use. ENERGY: 66000 1891.2047 10407.0717 6921.8375 96.7365 -67764.1907 -940.8581 0.0000 0.0000 22125.1360 -27263.0623 312.7098 -49388.1983 -26912.8561 309.1088 -768.7248 -739.4707 311885.8884 -18.3149 -18.4518 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 105.115 444.497 69.1849 444.497 -48.0286 -129.133 69.1849 -129.133 394.903 GPRESSURE: 66500 46.5146 499.503 -4.53846 459.055 13.2804 -304.656 21.2507 -193.866 407.264 PRESSAVG: 66500 80.8574 -13.5033 -7.6759 -13.5033 -32.0739 -14.861 -7.6759 -14.861 -5.17061 GPRESSAVG: 66500 79.1188 -12.1568 -7.67058 -13.0588 -32.2194 -16.733 -6.90952 -12.4682 -4.02548 TIMING: 66500 CPU: 570.731, 0.0086382/step Wall: 570.731, 0.0086382/step, 0.0803832 hours remaining, 3844.343750 MB of memory in use. ENERGY: 66500 1933.9901 10321.6301 6896.3156 96.7536 -67914.7982 -391.6257 0.0000 0.0000 21966.5069 -27091.2277 310.4678 -49057.7346 -26843.9381 311.0742 150.6631 155.6862 311539.7676 14.5376 14.2913 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 207.321 -553.162 -110.922 -553.162 552.38 129.955 -110.922 129.955 223.797 GPRESSURE: 67000 181.923 -438.897 -190.834 -366.02 564.267 155.759 -27.9984 53.9448 300.527 PRESSAVG: 67000 87.3175 4.71372 -20.2867 4.71372 0.120179 -4.86502 -20.2867 -4.86502 0.532298 GPRESSAVG: 67000 88.8713 6.56536 -19.9033 2.03525 -1.62443 -5.93786 -18.9061 -6.11228 0.398223 TIMING: 67000 CPU: 574.962, 0.00846248/step Wall: 574.962, 0.00846248/step, 0.0775727 hours remaining, 3844.343750 MB of memory in use. ENERGY: 67000 1882.7828 10383.8443 6905.9251 85.0445 -67864.9361 -489.4345 0.0000 0.0000 21939.1791 -27157.5948 310.0815 -49096.7739 -26950.0416 311.0247 327.8324 348.9055 311691.2405 29.3233 29.2150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 579.538 LDB: ============== END OF LOAD BALANCING =============== 579.539 LDB: =============== DONE WITH MIGRATION ================ 579.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 579.88 LDB: Largest compute 125 load 0.041555 is 13.9% of average load 0.298495 LDB: Average compute 0.010235 is 3.4% of average load 0.298495 LDB: TIME 579.882 LOAD: AVG 0.298495 MAX 0.32317 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3844.34 MB LDB: TIME 579.885 LOAD: AVG 0.298495 MAX 0.32317 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3844.34 MB LDB: TIME 579.887 LOAD: AVG 0.298495 MAX 0.314834 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3844.34 MB LDB: ============== END OF LOAD BALANCING =============== 579.889 LDB: =============== DONE WITH MIGRATION ================ 579.892 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 166.882 -217.175 -35.5582 -217.175 457.333 54.3031 -35.5582 54.3031 411.448 GPRESSURE: 67500 122.278 -304.845 -137.394 -100.906 495.684 24.7775 55.3041 -8.7326 508.48 PRESSAVG: 67500 -26.3038 13.6144 28.7093 13.6144 51.7861 -18.6653 28.7093 -18.6653 -15.2661 GPRESSAVG: 67500 -27.5148 14.4011 29.6715 15.8568 52.8656 -19.9115 25.6851 -18.1397 -16.2731 TIMING: 67500 CPU: 579.195, 0.00846672/step Wall: 579.195, 0.00846672/step, 0.0764356 hours remaining, 3850.343750 MB of memory in use. ENERGY: 67500 1837.6189 10252.6121 6822.1132 96.7209 -67950.4260 -544.3777 0.0000 0.0000 22032.7178 -27453.0208 311.4036 -49485.7386 -27214.0614 309.1101 345.2206 375.4803 310421.8323 3.4054 3.0259 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 -299.256 -124.51 -367.147 -124.51 -353.408 35.3538 -367.147 35.3538 -659.886 GPRESSURE: 68000 -292.683 -4.61517 -251.283 -106.576 -385.161 5.95866 -338.482 160.766 -550.863 PRESSAVG: 68000 36.8074 2.8451 -27.6148 2.8451 77.7865 118.932 -27.6148 118.932 -14.2382 GPRESSAVG: 68000 36.5739 3.18073 -28.1811 4.71693 77.9792 117.428 -30.0238 118.72 -14.7799 TIMING: 68000 CPU: 583.451, 0.00851075/step Wall: 583.451, 0.00851075/step, 0.0756511 hours remaining, 3850.343750 MB of memory in use. ENERGY: 68000 1840.4203 10283.5596 6844.1600 83.6807 -67391.5325 -792.9611 0.0000 0.0000 21836.8105 -27295.8627 308.6347 -49132.6732 -27106.6170 310.2086 -437.5163 -409.5693 311270.3279 33.4519 33.2577 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 -23.04 98.9096 -408.21 98.9096 324.798 209.318 -408.21 209.318 -158.276 GPRESSURE: 68500 150.747 44.7556 -233.027 55.6539 313.064 255.647 -498.327 202.896 -191.919 PRESSAVG: 68500 23.1771 -59.1286 14.4641 -59.1286 5.73322 5.22038 14.4641 5.22038 -5.92258 GPRESSAVG: 68500 23.9103 -59.9568 14.6314 -60.3233 4.56112 6.48882 15.3976 5.00084 -6.95176 TIMING: 68500 CPU: 587.676, 0.00844995/step Wall: 587.676, 0.00844995/step, 0.0739371 hours remaining, 3850.343750 MB of memory in use. ENERGY: 68500 1846.3388 10336.2622 6813.3769 72.5278 -67696.1206 -712.8262 0.0000 0.0000 21974.6915 -27365.7496 310.5834 -49340.4411 -27139.4448 310.2094 47.8273 90.6306 310625.7725 7.6626 7.1732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 593.104 LDB: ============== END OF LOAD BALANCING =============== 593.104 LDB: =============== DONE WITH MIGRATION ================ 593.105 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 593.443 LDB: Largest compute 2886 load 0.038667 is 12.9% of average load 0.299499 LDB: Average compute 0.010266 is 3.4% of average load 0.299499 LDB: TIME 593.445 LOAD: AVG 0.299499 MAX 0.319419 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.34 MB LDB: TIME 593.448 LOAD: AVG 0.299499 MAX 0.319419 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3850.34 MB LDB: TIME 593.449 LOAD: AVG 0.299499 MAX 0.315611 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3850.34 MB LDB: ============== END OF LOAD BALANCING =============== 593.452 LDB: =============== DONE WITH MIGRATION ================ 593.454 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 374.935 -195.367 -26.8319 -195.367 194.587 425.996 -26.8319 425.996 292.167 GPRESSURE: 69000 463.504 -140.601 -25.4952 -205.289 128.977 390.442 0.719585 345.918 268.154 PRESSAVG: 69000 44.9687 -36.7025 21.9007 -36.7025 -9.57027 9.78387 21.9007 9.78387 -14.7035 GPRESSAVG: 69000 45.0334 -34.6277 21.8022 -37.073 -10.0823 10.2127 18.5032 6.87999 -13.9675 TIMING: 69000 CPU: 591.922, 0.00849257/step Wall: 591.922, 0.00849257/step, 0.0731304 hours remaining, 3850.343750 MB of memory in use. ENERGY: 69000 1872.3461 10387.9413 6878.0486 96.6972 -67699.9493 -779.5516 0.0000 0.0000 21796.1052 -27448.3625 308.0593 -49244.4677 -27275.9054 309.7598 287.2299 286.8783 309175.9037 6.8983 6.9946 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 -306.769 225.422 -276.808 225.422 284.269 -29.6311 -276.808 -29.6311 -290.476 GPRESSURE: 69500 -167.033 345.865 -252.066 99.8836 140.09 -140.267 19.8119 65.0012 -266.275 PRESSAVG: 69500 97.9663 11.0689 -8.03662 11.0689 99.6102 46.5944 -8.03662 46.5944 2.96998 GPRESSAVG: 69500 95.5506 12.8919 -9.97601 8.31398 100.076 45.1201 -8.3882 47.7793 4.49182 TIMING: 69500 CPU: 596.158, 0.00847201/step Wall: 596.158, 0.00847201/step, 0.0717768 hours remaining, 3850.343750 MB of memory in use. ENERGY: 69500 1787.1802 10227.0778 6897.0657 83.2354 -67852.2568 -621.6084 0.0000 0.0000 22106.3553 -27372.9509 312.4443 -49479.3062 -27229.3067 309.7126 -104.3254 -97.7394 310112.8774 66.8488 66.7062 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 -67.1818 -66.4357 -40.2304 -66.4357 557.068 224.226 -40.2304 224.226 169.508 GPRESSURE: 70000 102.01 49.5505 36.4011 18.0676 527.984 137.441 -237.87 263.357 100.326 PRESSAVG: 70000 36.6694 -18.5884 -0.228158 -18.5884 70.9025 -13.5796 -0.228158 -13.5796 0.19497 GPRESSAVG: 70000 36.4422 -17.7379 0.555307 -19.527 70.3601 -14.5454 -0.413467 -10.167 -0.325656 TIMING: 70000 CPU: 600.399, 0.0084813/step Wall: 600.399, 0.0084813/step, 0.0706775 hours remaining, 3850.343750 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 1848.3718 10391.5249 6798.7771 80.0965 -67757.0358 -617.6484 0.0000 0.0000 21940.6274 -27315.2865 310.1020 -49255.9139 -27065.1368 309.7943 219.7982 243.4400 309893.9240 35.9223 35.4922 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 65.0406 66.035 -163.276 66.035 -39.875 -423.654 -163.276 -423.654 288.163 GPRESSURE: 70500 161.489 -102.378 -184.207 -9.60589 -87.7033 -383.515 -127.15 -375.777 324.445 PRESSAVG: 70500 86.0828 3.10899 -75.8601 3.10899 -7.32773 -45.9837 -75.8601 -45.9837 1.18382 GPRESSAVG: 70500 86.9742 4.14724 -74.3845 2.04425 -5.40931 -47.5452 -76.0477 -45.4905 0.965706 TIMING: 70500 CPU: 604.683, 0.00856964/step Wall: 604.683, 0.00856964/step, 0.0702234 hours remaining, 3850.343750 MB of memory in use. ENERGY: 70500 1929.9521 10450.4754 6837.4145 96.0533 -67843.9943 -650.3236 0.0000 0.0000 22024.4522 -27155.9705 311.2867 -49180.4227 -26867.2663 309.3810 104.4427 132.7435 309714.8683 26.6463 27.5102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 606.735 LDB: ============== END OF LOAD BALANCING =============== 606.736 LDB: =============== DONE WITH MIGRATION ================ 606.737 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 607.073 LDB: Largest compute 2928 load 0.041761 is 14.0% of average load 0.298861 LDB: Average compute 0.010235 is 3.4% of average load 0.298861 LDB: TIME 607.077 LOAD: AVG 0.298861 MAX 0.326954 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.34 MB LDB: TIME 607.078 LOAD: AVG 0.298861 MAX 0.326954 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3850.34 MB LDB: TIME 607.081 LOAD: AVG 0.298861 MAX 0.315224 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3850.34 MB LDB: ============== END OF LOAD BALANCING =============== 607.083 LDB: =============== DONE WITH MIGRATION ================ 607.085 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 -314.813 100.697 -289.298 100.697 -361.619 -434.616 -289.298 -434.616 -125.406 GPRESSURE: 71000 -211.005 -132.37 -415.26 75.5464 -384.632 -350.678 -356.833 -482.425 -134.145 PRESSAVG: 71000 -16.6652 6.47874 -33.7735 6.47874 38.4057 -57.575 -33.7735 -57.575 0.828246 GPRESSAVG: 71000 -17.0939 7.45432 -34.2701 7.40326 39.4574 -57.7196 -34.2251 -57.8776 2.01084 TIMING: 71000 CPU: 608.94, 0.008513/step Wall: 608.94, 0.008513/step, 0.0685769 hours remaining, 3850.343750 MB of memory in use. ENERGY: 71000 1902.5853 10302.1595 6898.2952 81.1009 -67804.2063 -665.4432 0.0000 0.0000 22100.4183 -27185.0903 312.3604 -49285.5086 -26941.5841 310.3863 -267.2796 -243.2606 310839.7712 7.5229 8.1248 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 140.57 136.495 -371.014 136.495 -148.446 -167.38 -371.014 -167.38 230.873 GPRESSURE: 71500 137.31 44.8529 -226.25 185.827 -98.3501 -32.8169 -404.057 -179.4 240.266 PRESSAVG: 71500 14.9557 36.2544 18.2047 36.2544 -15.8682 -11.8767 18.2047 -11.8767 -5.93486 GPRESSAVG: 71500 15.9323 38.8484 19.0077 35.8728 -12.7739 -10.1448 19.0788 -9.47094 -5.22217 TIMING: 71500 CPU: 613.192, 0.00850362/step Wall: 613.192, 0.00850362/step, 0.0673204 hours remaining, 3850.343750 MB of memory in use. ENERGY: 71500 1894.3440 10294.4436 6860.9722 78.0688 -67759.0744 -704.8683 0.0000 0.0000 22114.6765 -27221.4375 312.5619 -49336.1140 -27010.6808 311.3385 74.3321 93.0753 310821.7304 -2.2825 -0.6879 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 -508.415 -162.691 122.668 -162.691 263.079 208.513 122.668 208.513 -309.304 GPRESSURE: 72000 -291.19 -89.3389 189.142 -154.236 70.6113 210.156 35.19 235.007 -356.308 PRESSAVG: 72000 -7.4636 34.9678 4.77704 34.9678 -30.7202 -14.2713 4.77704 -14.2713 -13.1856 GPRESSAVG: 72000 -5.66835 35.5306 5.38312 34.9882 -29.5225 -15.4697 1.14047 -11.0292 -12.8705 TIMING: 72000 CPU: 617.433, 0.00848178/step Wall: 617.433, 0.00848178/step, 0.0659694 hours remaining, 3850.343750 MB of memory in use. ENERGY: 72000 1847.6970 10320.1298 6846.7730 89.6996 -67568.8637 -891.7363 0.0000 0.0000 21957.2722 -27399.0282 310.3372 -49356.3005 -27235.4013 310.8300 -184.8803 -192.2957 309860.0990 -17.1231 -16.0204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 620.335 LDB: ============== END OF LOAD BALANCING =============== 620.335 LDB: =============== DONE WITH MIGRATION ================ 620.336 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 620.675 LDB: Largest compute 2928 load 0.039629 is 13.3% of average load 0.299057 LDB: Average compute 0.010262 is 3.4% of average load 0.299057 LDB: TIME 620.678 LOAD: AVG 0.299057 MAX 0.32843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.34 MB LDB: TIME 620.68 LOAD: AVG 0.299057 MAX 0.32843 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3850.34 MB LDB: TIME 620.684 LOAD: AVG 0.299057 MAX 0.315108 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3850.34 MB LDB: ============== END OF LOAD BALANCING =============== 620.686 LDB: =============== DONE WITH MIGRATION ================ 620.688 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 14.0275 192.365 72.9013 192.365 6.30881 -229.021 72.9013 -229.021 67.1207 GPRESSURE: 72500 -35.942 233.76 144.991 103.049 75.8655 -103.579 244.169 -202.256 117.705 PRESSAVG: 72500 62.0621 -30.8976 69.4922 -30.8976 91.7562 -17.3778 69.4922 -17.3778 1.08154 GPRESSAVG: 72500 62.2962 -30.1711 68.6136 -30.5277 91.878 -17.0914 70.794 -16.7127 0.726583 TIMING: 72500 CPU: 621.702, 0.00853774/step Wall: 621.702, 0.00853774/step, 0.0652188 hours remaining, 3850.343750 MB of memory in use. ENERGY: 72500 1866.1699 10415.2885 6911.7143 87.4785 -67908.7868 -636.7673 0.0000 0.0000 21805.7248 -27459.1780 308.1953 -49264.9028 -27316.2277 310.0775 29.1524 52.5430 309108.5633 51.6333 51.6336 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 229.033 96.8184 -40.1523 96.8184 -373.126 -403.834 -40.1523 -403.834 -48.795 GPRESSURE: 73000 77.3367 63.7804 2.51404 -51.7495 -368.019 -290.078 1.04266 -339.776 123.44 PRESSAVG: 73000 -42.416 -56.1613 3.89075 -56.1613 53.0502 6.48699 3.89075 6.48699 7.6307 GPRESSAVG: 73000 -42.5239 -55.3113 5.82545 -57.2769 52.9227 6.39036 2.96131 8.47114 7.60323 TIMING: 73000 CPU: 625.972, 0.0085411/step Wall: 625.972, 0.0085411/step, 0.0640583 hours remaining, 3850.343750 MB of memory in use. ENERGY: 73000 1858.3459 10307.2261 6895.9667 80.5225 -68290.2003 -429.1517 0.0000 0.0000 21912.1239 -27665.1668 309.6991 -49577.2907 -27490.0529 309.5617 -64.2961 -55.7474 308644.3106 6.0883 6.0007 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 214.986 141.668 416.861 141.668 -272.244 338.785 416.861 338.785 783.957 GPRESSURE: 73500 334.138 298.138 553.127 -36.5162 -312.949 312.511 186.179 328.609 694.904 PRESSAVG: 73500 53.7317 -37.2978 45.6364 -37.2978 24.5139 -13.7088 45.6364 -13.7088 4.97084 GPRESSAVG: 73500 52.0098 -36.0397 44.2404 -38.6913 23.1442 -14.7516 48.0748 -14.1752 4.67699 TIMING: 73500 CPU: 630.28, 0.00861489/step Wall: 630.28, 0.00861489/step, 0.0634152 hours remaining, 3850.343750 MB of memory in use. ENERGY: 73500 1919.1091 10465.4697 6886.4669 77.4245 -68198.6050 -423.0246 0.0000 0.0000 21924.4192 -27348.7402 309.8729 -49273.1594 -27095.5685 310.2523 242.2329 238.6976 309951.6946 27.7388 26.6103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 634.043 LDB: ============== END OF LOAD BALANCING =============== 634.043 LDB: =============== DONE WITH MIGRATION ================ 634.044 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 634.39 LDB: Largest compute 2899 load 0.041717 is 13.9% of average load 0.300983 LDB: Average compute 0.010284 is 3.4% of average load 0.300983 LDB: TIME 634.393 LOAD: AVG 0.300983 MAX 0.326592 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.34 MB LDB: TIME 634.395 LOAD: AVG 0.300983 MAX 0.326592 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3850.34 MB LDB: TIME 634.401 LOAD: AVG 0.300983 MAX 0.317424 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3850.34 MB LDB: ============== END OF LOAD BALANCING =============== 634.403 LDB: =============== DONE WITH MIGRATION ================ 634.405 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 -80.982 242.419 -254.163 242.419 200.785 -294.643 -254.163 -294.643 149.346 GPRESSURE: 74000 55.6496 241.286 -277.336 85.8201 138.604 -360.748 -231.633 -398.956 75.4566 PRESSAVG: 74000 90.0518 -39.4807 35.8668 -39.4807 -31.1121 -2.19608 35.8668 -2.19608 -7.22373 GPRESSAVG: 74000 89.9061 -39.0559 36.7223 -40.384 -31.6586 -1.56374 34.7576 -4.09185 -8.22341 TIMING: 74000 CPU: 634.566, 0.00857268/step Wall: 634.566, 0.00857268/step, 0.0619138 hours remaining, 3850.343750 MB of memory in use. ENERGY: 74000 1842.8756 10341.5106 6835.4847 87.3148 -67795.4275 -692.7569 0.0000 0.0000 21909.5356 -27471.4629 309.6625 -49380.9985 -27211.4182 309.5787 89.7164 89.9036 309928.7469 17.2387 16.6747 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 708.858 119.688 -116.921 119.688 -261.786 330.204 -116.921 330.204 -620.881 GPRESSURE: 74500 579.661 37.5411 -95.9009 -122.699 -87.3804 175.051 -126.699 266.131 -590.9 PRESSAVG: 74500 -23.5159 -49.1795 24.4139 -49.1795 -67.8855 13.5089 24.4139 13.5089 11.2474 GPRESSAVG: 74500 -24.0023 -45.6516 25.3203 -50.5101 -67.8885 12.7062 27.3218 13.908 11.6305 TIMING: 74500 CPU: 638.812, 0.00849158/step Wall: 638.812, 0.00849158/step, 0.0601487 hours remaining, 3850.343750 MB of memory in use. ENERGY: 74500 1841.9213 10495.5280 6905.1374 85.0374 -68231.2241 -356.7602 0.0000 0.0000 21852.4152 -27407.9450 308.8552 -49260.3602 -27250.3770 309.1706 -57.9367 -32.8731 310909.7317 -26.7180 -26.7535 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 -47.3879 224.849 171.476 224.849 15.9533 186.153 171.476 186.153 -325.096 GPRESSURE: 75000 -65.3272 289.029 290.415 168.46 71.4283 156.925 146.761 279.873 -272.265 PRESSAVG: 75000 16.2597 -28.12 -16.2578 -28.12 0.180978 56.6107 -16.2578 56.6107 3.36672 GPRESSAVG: 75000 14.2618 -26.3533 -17.0383 -28.7717 3.97229 56.9576 -15.5765 57.2011 3.30516 TIMING: 75000 CPU: 643.052, 0.00848091/step Wall: 643.052, 0.00848091/step, 0.0588952 hours remaining, 3850.343750 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 1833.0652 10485.2585 6853.5823 88.8184 -68151.6979 -532.4539 0.0000 0.0000 22060.5132 -27362.9142 311.7964 -49423.4274 -27107.7030 309.8805 -118.8436 -88.7212 309852.6755 6.6025 7.1798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 647.634 LDB: ============== END OF LOAD BALANCING =============== 647.635 LDB: =============== DONE WITH MIGRATION ================ 647.636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 647.971 LDB: Largest compute 908 load 0.038768 is 13.0% of average load 0.298712 LDB: Average compute 0.010250 is 3.4% of average load 0.298712 LDB: TIME 647.973 LOAD: AVG 0.298712 MAX 0.320021 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3850.34 MB LDB: TIME 647.976 LOAD: AVG 0.298712 MAX 0.320021 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3850.34 MB LDB: TIME 647.977 LOAD: AVG 0.298712 MAX 0.315123 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3850.34 MB LDB: ============== END OF LOAD BALANCING =============== 647.98 LDB: =============== DONE WITH MIGRATION ================ 647.982 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 -266.443 54.1742 468.96 54.1742 -326.069 -99.9125 468.96 -99.9125 -785.925 GPRESSURE: 75500 -185.792 -20.8137 670.855 -76.1178 -398.751 -155.331 434.009 9.00101 -760.038 PRESSAVG: 75500 35.312 -85.6547 24.9185 -85.6547 74.3588 -14.0101 24.9185 -14.0101 -4.00961 GPRESSAVG: 75500 33.7193 -84.8906 24.1465 -84.5644 73.8984 -14.5951 25.5675 -13.685 -3.63453 TIMING: 75500 CPU: 647.292, 0.00848063/step Wall: 647.292, 0.00848063/step, 0.0577154 hours remaining, 3856.343750 MB of memory in use. ENERGY: 75500 1932.2786 10345.2709 6871.8491 84.7095 -67819.1817 -734.8207 0.0000 0.0000 21958.3397 -27361.5546 310.3523 -49319.8943 -27158.0176 310.4155 -459.4790 -448.1935 309946.4281 35.2204 34.6610 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 -336.75 -117.136 -113.675 -117.136 135.239 -77.6537 -113.675 -77.6537 -781.066 GPRESSURE: 76000 -337.047 19.4428 -72.5107 -125.087 75.4143 -202.419 -87.8067 52.2665 -604.166 PRESSAVG: 76000 21.6088 -39.4291 23.8571 -39.4291 85.8435 -8.33363 23.8571 -8.33363 -22.4758 GPRESSAVG: 76000 22.5193 -41.6816 24.0112 -39.2125 85.5023 -8.32307 23.9666 -8.88284 -22.0575 TIMING: 76000 CPU: 651.556, 0.008528/step Wall: 651.556, 0.008528/step, 0.0568533 hours remaining, 3856.343750 MB of memory in use. ENERGY: 76000 1936.2501 10413.5412 6901.3311 81.3373 -67587.6128 -672.6566 0.0000 0.0000 22041.5868 -26886.2229 311.5289 -48927.8096 -26596.5720 310.6023 -327.5257 -288.5996 310789.8143 28.3255 28.6547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE AT STEP 76500 WRITING COORDINATES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 76500 TO 310 KELVIN. PRESSURE: 76500 34.3021 222.828 -163.415 222.828 -641.478 -541.199 -163.415 -541.199 -230.316 GPRESSURE: 76500 71.6726 113.663 -252.08 90.9792 -713.884 -381.322 -110.332 -589.784 -13.84 PRESSAVG: 76500 12.2581 17.1835 4.93801 17.1835 0.911845 -11.6051 4.93801 -11.6051 -2.89904 GPRESSAVG: 76500 12.3024 15.989 6.34865 15.9881 1.18216 -10.6125 5.23455 -12.1402 -3.90967 TIMING: 76500 CPU: 655.789, 0.00846421/step Wall: 655.789, 0.0084642/step, 0.0552524 hours remaining, 3856.343750 MB of memory in use. ENERGY: 76500 1880.8908 10471.2879 6881.0017 85.5080 -67715.8978 -604.9729 0.0000 0.0000 21972.7525 -27029.4298 310.5560 -49002.1823 -26843.8697 311.6421 -279.1639 -218.6840 312019.6846 3.4236 3.1916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 661.22 LDB: ============== END OF LOAD BALANCING =============== 661.221 LDB: =============== DONE WITH MIGRATION ================ 661.221 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 661.566 LDB: Largest compute 106 load 0.041843 is 14.0% of average load 0.298852 LDB: Average compute 0.010228 is 3.4% of average load 0.298852 LDB: TIME 661.569 LOAD: AVG 0.298852 MAX 0.322211 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3856.34 MB LDB: TIME 661.572 LOAD: AVG 0.298852 MAX 0.322211 PROXIES: TOTAL 1112 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3856.34 MB LDB: TIME 661.575 LOAD: AVG 0.298852 MAX 0.315277 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3856.34 MB LDB: ============== END OF LOAD BALANCING =============== 661.577 LDB: =============== DONE WITH MIGRATION ================ 661.58 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 -162.948 -72.1184 85.2008 -72.1184 -61.783 202.359 85.2008 202.359 167.059 GPRESSURE: 77000 -166.486 -304.756 161.371 39.4968 89.8668 100.878 -75.5019 177.527 77.7047 PRESSAVG: 77000 -10.1566 12.9632 -4.44493 12.9632 23.8214 -13.7159 -4.44493 -13.7159 12.1172 GPRESSAVG: 77000 -10.4333 13.0378 -4.00886 13.0444 23.866 -12.5889 -4.12058 -14.1284 10.874 TIMING: 77000 CPU: 660.048, 0.00851841/step Wall: 660.048, 0.00851842/step, 0.0544232 hours remaining, 3862.343750 MB of memory in use. ENERGY: 77000 1841.4592 10554.4845 6871.7348 89.3704 -67808.9675 -593.3124 0.0000 0.0000 22022.2622 -27022.9688 311.2558 -49045.2310 -26842.4316 311.8945 -19.2242 0.3619 310818.7003 8.5940 8.1022 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 627.656 -234.399 -383.955 -234.399 704.53 -196.919 -383.955 -196.919 486.766 GPRESSURE: 77500 556.111 -205.468 -362.154 -274.384 783.688 -48.8319 -372.652 -259.072 435.008 PRESSAVG: 77500 24.5203 41.995 -20.699 41.995 54.0994 70.2387 -20.699 70.2387 0.265598 GPRESSAVG: 77500 23.976 42.3796 -22.7667 41.577 53.4106 71.6883 -18.5431 70.4242 1.55599 TIMING: 77500 CPU: 664.284, 0.0084734/step Wall: 664.284, 0.0084734/step, 0.0529587 hours remaining, 3862.343750 MB of memory in use. ENERGY: 77500 1858.5123 10195.8434 6892.3249 88.4215 -68027.1813 -436.1474 0.0000 0.0000 21807.8319 -27620.3948 308.2251 -49428.2267 -27523.1133 310.2902 606.3175 591.6024 311227.4609 26.2951 26.3142 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 -511.122 155.445 556.826 155.445 117.574 110.178 556.826 110.178 -345.519 GPRESSURE: 78000 -254.479 182.791 652.216 10.4557 -38.5408 289.098 577.108 -131.475 -364.796 PRESSAVG: 78000 59.6212 -4.88407 0.613347 -4.88407 51.2642 59.5051 0.613347 59.5051 19.4465 GPRESSAVG: 78000 59.1091 -3.69705 0.142917 -3.45758 49.1422 61.7284 0.473769 59.5131 19.8775 TIMING: 78000 CPU: 668.534, 0.0085/step Wall: 668.534, 0.00849999/step, 0.0519444 hours remaining, 3862.343750 MB of memory in use. ENERGY: 78000 1816.8433 10320.0046 6950.8167 90.7213 -67751.3604 -720.9930 0.0000 0.0000 22009.2662 -27284.7012 311.0721 -49293.9675 -27020.5792 308.5584 -246.3559 -219.2721 310881.6784 43.4440 42.7096 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 -40.4403 -639.194 -489.135 -639.194 94.6518 -25.0706 -489.135 -25.0706 533.847 GPRESSURE: 78500 37.3175 -550.685 -405.328 -539.985 51.974 -93.9939 -448.284 -173.22 537.174 PRESSAVG: 78500 -20.3536 -17.4567 -10.7038 -17.4567 10.9085 5.92873 -10.7038 5.92873 2.90139 GPRESSAVG: 78500 -20.2605 -15.75 -10.6128 -21.0399 10.1198 6.18523 -12.5371 5.76337 4.04463 TIMING: 78500 CPU: 672.75, 0.00843029/step Wall: 672.75, 0.0084303/step, 0.0503476 hours remaining, 3862.343750 MB of memory in use. ENERGY: 78500 1901.2323 10419.7543 6870.7833 92.8049 -67786.0041 -578.8534 0.0000 0.0000 22056.0058 -27024.2767 311.7327 -49080.2826 -26795.9656 310.4331 196.0195 208.8220 310626.9965 -2.1812 -2.0320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 674.805 LDB: ============== END OF LOAD BALANCING =============== 674.805 LDB: =============== DONE WITH MIGRATION ================ 674.806 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 675.143 LDB: Largest compute 125 load 0.038940 is 13.0% of average load 0.298600 LDB: Average compute 0.010236 is 3.4% of average load 0.298600 LDB: TIME 675.145 LOAD: AVG 0.2986 MAX 0.32992 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.34 MB LDB: TIME 675.148 LOAD: AVG 0.2986 MAX 0.32992 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3862.34 MB LDB: TIME 675.15 LOAD: AVG 0.2986 MAX 0.31475 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3862.34 MB LDB: ============== END OF LOAD BALANCING =============== 675.153 LDB: =============== DONE WITH MIGRATION ================ 675.156 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 262.793 129.242 132.124 129.242 396.157 -434.343 132.124 -434.343 31.1365 GPRESSURE: 79000 305.375 50.0603 98.242 -24.0789 449.209 -471.214 212.855 -211.95 -8.1736 PRESSAVG: 79000 -15.7249 -3.94659 29.7783 -3.94659 84.0385 -42.1378 29.7783 -42.1378 -15.595 GPRESSAVG: 79000 -16.3388 -4.96665 28.9286 -3.04406 83.6972 -41.6012 29.8505 -42.9719 -16.6568 TIMING: 79000 CPU: 676.987, 0.0084751/step Wall: 676.987, 0.0084751/step, 0.0494381 hours remaining, 3862.343750 MB of memory in use. ENERGY: 79000 1885.6756 10394.2051 6905.5104 95.5834 -67691.0817 -650.3500 0.0000 0.0000 21895.9546 -27164.5026 309.4706 -49060.4571 -27073.6022 311.7087 230.0291 248.8033 311018.6105 17.5729 16.9005 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 -661.369 -53.9731 4.85007 -53.9731 -167.841 -440.558 4.85007 -440.558 -639.877 GPRESSURE: 79500 -652.729 52.8977 191.602 -172.812 -177.986 -435.834 -287.292 -402.567 -561.396 PRESSAVG: 79500 -57.8831 57.2257 1.50809 57.2257 -9.5539 -32.28 1.50809 -32.28 -25.7396 GPRESSAVG: 79500 -55.3716 55.6309 0.0815874 58.6051 -8.83161 -32.1625 2.96981 -33.4361 -26.1884 TIMING: 79500 CPU: 681.22, 0.00846488/step Wall: 681.22, 0.00846488/step, 0.0482028 hours remaining, 3862.343750 MB of memory in use. ENERGY: 79500 1927.0069 10359.6881 6846.4042 76.6056 -67485.6770 -884.8443 0.0000 0.0000 22058.8588 -27101.9578 311.7730 -49160.8166 -26860.5918 310.9299 -489.6958 -464.0369 311161.9257 -31.0588 -30.1305 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 184.381 85.6601 201.204 85.6601 520.652 -77.6257 201.204 -77.6257 369.263 GPRESSURE: 80000 206.891 114.91 112.749 33.5192 519.924 29.4808 167.716 1.41703 476.825 PRESSAVG: 80000 -14.3132 121.528 42.9572 121.528 75.2541 -24.3866 42.9572 -24.3866 15.7431 GPRESSAVG: 80000 -15.4067 121.193 42.9734 119.576 74.488 -23.6466 40.9929 -23.311 14.8696 TIMING: 80000 CPU: 685.484, 0.00852873/step Wall: 685.484, 0.00852873/step, 0.0473818 hours remaining, 3862.343750 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 1872.1220 10307.3613 6888.6554 95.3239 -67751.8932 -659.5107 0.0000 0.0000 22085.1899 -27162.7513 312.1452 -49247.9412 -26958.1060 310.6036 358.0985 401.2133 310579.1284 25.5613 24.6503 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 688.38 LDB: ============== END OF LOAD BALANCING =============== 688.38 LDB: =============== DONE WITH MIGRATION ================ 688.381 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 688.722 LDB: Largest compute 117 load 0.037729 is 12.6% of average load 0.300150 LDB: Average compute 0.010228 is 3.4% of average load 0.300150 LDB: TIME 688.726 LOAD: AVG 0.30015 MAX 0.3308 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.34 MB LDB: TIME 688.728 LOAD: AVG 0.30015 MAX 0.3308 PROXIES: TOTAL 1111 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3862.34 MB LDB: TIME 688.732 LOAD: AVG 0.30015 MAX 0.316301 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3862.34 MB LDB: ============== END OF LOAD BALANCING =============== 688.735 LDB: =============== DONE WITH MIGRATION ================ 688.737 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 -324.001 -91.6815 32.8003 -91.6815 369.838 -10.4472 32.8003 -10.4472 83.2958 GPRESSURE: 80500 -265.441 -94.349 252.725 30.8508 387.845 -127.367 -141.366 130.59 89.5591 PRESSAVG: 80500 -20.5573 31.6899 -4.08467 31.6899 126.462 36.9565 -4.08467 36.9565 -0.00772107 GPRESSAVG: 80500 -20.3648 32.2055 -0.669031 32.2605 126.755 36.0193 -5.66556 35.9864 -1.67157 TIMING: 80500 CPU: 689.756, 0.0085438/step Wall: 689.756, 0.0085438/step, 0.0462789 hours remaining, 3862.343750 MB of memory in use. ENERGY: 80500 1893.1313 10424.3685 6928.2320 84.1197 -67702.2106 -629.5501 0.0000 0.0000 21951.2274 -27050.6819 310.2518 -49001.9093 -26836.8361 310.7564 43.0443 70.6546 311565.1672 35.2989 34.9061 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 135.128 167.944 254.126 167.944 412.337 -120.457 254.126 -120.457 663.964 GPRESSURE: 81000 28.0043 132.217 134.905 134.089 522.765 -191.19 25.8608 -76.7809 716.06 PRESSAVG: 81000 -124.042 43.5849 24.1675 43.5849 33.9123 18.1323 24.1675 18.1323 -20.5993 GPRESSAVG: 81000 -123.927 45.5673 24.2098 42.9163 34.0336 19.1528 19.6173 18.9921 -19.4548 TIMING: 81000 CPU: 694.012, 0.00851163/step Wall: 694.012, 0.00851163/step, 0.0449225 hours remaining, 3862.343750 MB of memory in use. ENERGY: 81000 1887.2826 10429.0955 6902.8184 77.9641 -67982.3824 -432.2553 0.0000 0.0000 22045.9391 -27071.5379 311.5904 -49117.4770 -26951.8235 311.2973 403.8097 422.2766 311355.9325 -36.9098 -36.4494 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 137.171 141.376 239.363 141.376 -306.198 -182.27 239.363 -182.27 705.13 GPRESSURE: 81500 233.963 221.006 178.504 197.428 -410.675 -394.142 286.856 -268.777 740.676 PRESSAVG: 81500 -18.1911 47.5109 45.5862 47.5109 74.8605 -45.1764 45.5862 -45.1764 10.0557 GPRESSAVG: 81500 -17.409 48.6006 46.1084 47.1801 73.7362 -45.8486 47.9111 -44.7252 8.65793 TIMING: 81500 CPU: 698.27, 0.00851574/step Wall: 698.27, 0.00851574/step, 0.0437614 hours remaining, 3862.343750 MB of memory in use. ENERGY: 81500 1896.4992 10418.3268 6915.7311 90.5712 -67768.2816 -481.9341 0.0000 0.0000 21901.3901 -27027.6974 309.5474 -48929.0875 -26856.6980 311.0074 178.7012 187.9880 312422.8465 22.2417 21.6617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 702.002 LDB: ============== END OF LOAD BALANCING =============== 702.002 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 702.004 LDB: ============= START OF LOAD BALANCING ============== 702.341 LDB: Largest compute 117 load 0.044612 is 15.0% of average load 0.297552 LDB: Average compute 0.010190 is 3.4% of average load 0.297552 LDB: TIME 702.345 LOAD: AVG 0.297552 MAX 0.333441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.34 MB LDB: TIME 702.346 LOAD: AVG 0.297552 MAX 0.333441 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3862.34 MB LDB: TIME 702.349 LOAD: AVG 0.297552 MAX 0.313905 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3862.34 MB LDB: ============== END OF LOAD BALANCING =============== 702.352 LDB: =============== DONE WITH MIGRATION ================ 702.354 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 422.097 -18.2514 88.1981 -18.2514 -48.5363 -300.124 88.1981 -300.124 574.812 GPRESSURE: 82000 379.599 -142.041 117.563 -115.528 10.2837 -236.745 -32.4363 -241.753 563.48 PRESSAVG: 82000 -115.98 9.34181 62.6651 9.34181 -55.8038 -56.4726 62.6651 -56.4726 -2.85017 GPRESSAVG: 82000 -115.024 8.78628 63.8302 7.94992 -56.1948 -58.0257 63.7025 -57.3597 -2.75637 TIMING: 82000 CPU: 702.502, 0.00846535/step Wall: 702.502, 0.00846534/step, 0.0423267 hours remaining, 3862.343750 MB of memory in use. ENERGY: 82000 1885.8821 10363.9687 6901.5041 85.4460 -67772.2715 -623.0250 0.0000 0.0000 21878.7066 -27279.7890 309.2268 -49158.4956 -27163.4386 311.0467 316.1244 317.7876 311909.2960 -58.2113 -57.9917 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 -400.648 14.9506 211.343 14.9506 341.784 -439.945 211.343 -439.945 -35.6816 GPRESSURE: 82500 -283.249 -30.2274 219.394 -334.046 189.902 -447.957 88.1612 -458.208 25.3542 PRESSAVG: 82500 4.26645 -13.7604 55.4472 -13.7604 27.8729 -22.6787 55.4472 -22.6787 -4.62688 GPRESSAVG: 82500 5.48784 -12.914 57.1343 -12.6693 25.4232 -23.2587 55.6477 -23.8744 -5.57258 TIMING: 82500 CPU: 706.734, 0.00846401/step Wall: 706.734, 0.00846401/step, 0.0411445 hours remaining, 3862.343750 MB of memory in use. ENERGY: 82500 1891.7934 10472.5607 6926.8424 82.2758 -68108.1024 -474.7526 0.0000 0.0000 21703.2787 -27506.1040 306.7474 -49209.3827 -27500.1877 311.3903 -31.5153 -22.6641 310889.9275 9.1708 8.4462 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 -334.543 -291.218 426.581 -291.218 366.794 264.652 426.581 264.652 350.034 GPRESSURE: 83000 -267.916 -353.22 447.779 -58.8758 352.209 264.016 272.348 165.132 322.97 PRESSAVG: 83000 60.185 18.0672 17.8762 18.0672 62.9663 -6.30491 17.8762 -6.30491 7.34459 GPRESSAVG: 83000 60.7671 17.6138 17.5578 19.035 64.4896 -4.68182 19.3542 -5.52724 7.5504 TIMING: 83000 CPU: 711.016, 0.00856287/step Wall: 711.016, 0.00856287/step, 0.0404358 hours remaining, 3862.343750 MB of memory in use. ENERGY: 83000 1892.1341 10321.7578 6906.2251 86.0104 -67890.2742 -620.1869 0.0000 0.0000 22251.9890 -27052.3448 314.5027 -49304.3338 -26737.0426 309.6958 127.4285 135.7543 311990.3611 43.4986 44.2690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 715.624 LDB: ============== END OF LOAD BALANCING =============== 715.624 LDB: =============== DONE WITH MIGRATION ================ 715.625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 715.963 LDB: Largest compute 125 load 0.041081 is 13.8% of average load 0.298069 LDB: Average compute 0.010211 is 3.4% of average load 0.298069 LDB: TIME 715.966 LOAD: AVG 0.298069 MAX 0.326705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3862.34 MB LDB: TIME 715.968 LOAD: AVG 0.298069 MAX 0.326705 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3862.34 MB LDB: TIME 715.972 LOAD: AVG 0.298069 MAX 0.31444 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3862.34 MB LDB: ============== END OF LOAD BALANCING =============== 715.974 LDB: =============== DONE WITH MIGRATION ================ 715.976 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 -169.893 113.735 322.176 113.735 191.03 -518.746 322.176 -518.746 -25.7894 GPRESSURE: 83500 -137.166 -66.1172 319.797 335.148 126.961 -416.522 340.486 -501.583 9.47867 PRESSAVG: 83500 43.5138 15.6059 -19.7895 15.6059 86.8706 -35.5632 -19.7895 -35.5632 -3.94104 GPRESSAVG: 83500 43.2046 15.5586 -17.593 14.6266 87.6341 -34.4192 -18.4331 -33.614 -3.74346 TIMING: 83500 CPU: 715.291, 0.00854999/step Wall: 715.291, 0.00854999/step, 0.0391874 hours remaining, 3862.343750 MB of memory in use. ENERGY: 83500 1892.1454 10430.7537 6905.1662 82.4870 -67957.4222 -654.0907 0.0000 0.0000 21976.1108 -27324.8499 310.6035 -49300.9607 -27189.4314 311.4342 -1.5508 -0.2421 311521.4607 42.1478 42.3651 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 74.4376 -347.311 132 -347.311 -18.6452 -198.798 132 -198.798 186.847 GPRESSURE: 84000 102.531 -220.12 151.506 -312.558 8.69686 -205.174 166.875 102.585 226.598 PRESSAVG: 84000 -54.7016 -58.0775 -28.8819 -58.0775 20.9283 29.4129 -28.8819 29.4129 -3.75874 GPRESSAVG: 84000 -54.1318 -59.9597 -28.9105 -58.124 23.3648 28.6839 -29.5373 29.8239 -2.99153 TIMING: 84000 CPU: 719.505, 0.00842794/step Wall: 719.505, 0.00842794/step, 0.0374575 hours remaining, 3868.343750 MB of memory in use. ENERGY: 84000 1852.7326 10168.4924 6878.6318 77.1068 -67756.2181 -715.9589 0.0000 0.0000 21824.5033 -27670.7101 308.4607 -49495.2134 -27491.8490 308.3834 80.8800 112.6086 310951.7011 -12.5107 -11.2528 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 72.097 -73.0485 -389.803 -73.0485 361.17 215.782 -389.803 215.782 121.302 GPRESSURE: 84500 62.3738 -25.5124 -278.336 -68.8793 340.206 158.083 -473.891 -21.3211 123.854 PRESSAVG: 84500 -73.9723 -50.4458 13.2662 -50.4458 37.8217 103.385 13.2662 103.385 12.7039 GPRESSAVG: 84500 -71.8884 -49.8727 13.4372 -48.7664 35.3422 103.971 12.4857 103.602 13.8213 TIMING: 84500 CPU: 723.758, 0.00850738/step Wall: 723.758, 0.00850738/step, 0.036629 hours remaining, 3868.343750 MB of memory in use. ENERGY: 84500 1860.9042 10417.2040 6890.7755 79.2888 -67762.3763 -802.1133 0.0000 0.0000 21952.4233 -27363.8938 310.2687 -49316.3171 -27246.8497 309.2622 184.8562 175.4777 309925.5397 -7.8155 -7.5749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 729.211 LDB: ============== END OF LOAD BALANCING =============== 729.212 LDB: =============== DONE WITH MIGRATION ================ 729.212 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 729.552 LDB: Largest compute 2928 load 0.037638 is 12.6% of average load 0.299048 LDB: Average compute 0.010242 is 3.4% of average load 0.299048 LDB: TIME 729.554 LOAD: AVG 0.299048 MAX 0.329295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.34 MB LDB: TIME 729.557 LOAD: AVG 0.299048 MAX 0.329295 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3868.34 MB LDB: TIME 729.56 LOAD: AVG 0.299048 MAX 0.315315 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3868.34 MB LDB: ============== END OF LOAD BALANCING =============== 729.562 LDB: =============== DONE WITH MIGRATION ================ 729.564 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 67.8978 68.0475 165.408 68.0475 253.041 -33.9788 165.408 -33.9788 -66.5166 GPRESSURE: 85000 22.6444 142.023 277.719 47.3116 276.146 83.0643 198.985 -47.46 -2.05601 PRESSAVG: 85000 24.2011 -87.9587 25.1667 -87.9587 59.7292 55.2794 25.1667 55.2794 -8.51642 GPRESSAVG: 85000 25.8912 -84.7181 25.5095 -88.2299 60.4897 56.5978 24.6569 54.2591 -8.23869 TIMING: 85000 CPU: 728.176, 0.00883473/step Wall: 728.176, 0.00883473/step, 0.0368114 hours remaining, 3868.343750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 85000 1864.3685 10354.1736 6890.0796 76.1863 -67783.1310 -649.0683 0.0000 0.0000 22192.3014 -27055.0900 313.6591 -49247.3914 -26763.5543 310.2982 84.8074 98.9114 310846.5323 25.1380 26.0474 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 458.746 119.104 199.981 119.104 -171.85 359.973 199.981 359.973 371.421 GPRESSURE: 85500 413.395 -34.0316 127.714 219.836 62.8049 291.948 184.283 193.807 222.58 PRESSAVG: 85500 39.2617 -10.6445 51.9147 -10.6445 -12.9438 4.67808 51.9147 4.67808 4.64352 GPRESSAVG: 85500 39.922 -11.174 52.112 -13.2924 -10.8403 5.92757 53.4466 1.46682 4.95236 TIMING: 85500 CPU: 732.467, 0.00858351/step Wall: 732.467, 0.00858351/step, 0.0345725 hours remaining, 3868.343750 MB of memory in use. ENERGY: 85500 1886.0095 10389.5603 6938.4988 78.7007 -67582.9812 -601.5962 0.0000 0.0000 22126.1002 -26765.7079 312.7234 -48891.8081 -26471.0759 312.7178 219.4389 232.9267 310866.5760 10.3205 11.3447 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 380.468 1.83589 167.797 1.83589 644.674 25.9243 167.797 25.9243 -254.884 GPRESSURE: 86000 487.623 -60.9363 127.289 30.6767 604.209 132.829 -27.6708 -105.926 -208.168 PRESSAVG: 86000 94.0432 -1.3825 11.6946 -1.3825 79.6346 -4.4072 11.6946 -4.4072 -0.432444 GPRESSAVG: 86000 93.5591 -0.660746 10.6612 -2.38072 78.5508 -5.73562 11.7883 -4.09584 -1.15127 TIMING: 86000 CPU: 736.698, 0.00846204/step Wall: 736.698, 0.00846204/step, 0.0329079 hours remaining, 3868.343750 MB of memory in use. ENERGY: 86000 1897.7897 10280.6040 6914.0694 86.5537 -67527.2350 -659.6668 0.0000 0.0000 22147.4816 -26860.4035 313.0256 -49007.8851 -26659.5985 311.8442 256.7526 294.5547 310768.1580 57.7485 56.9862 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 414.285 153.361 -31.6688 153.361 29.8339 111.095 -31.6688 111.095 544.162 GPRESSURE: 86500 249.976 111.17 -65.4579 348.845 306.395 91.6929 74.6428 64.5106 505.161 PRESSAVG: 86500 129.556 59.8409 -19.2603 59.8409 29.3368 50.0707 -19.2603 50.0707 -1.20812 GPRESSAVG: 86500 129.81 59.8741 -20.3865 62.7654 29.0442 50.2013 -19.5178 48.7038 -1.9082 TIMING: 86500 CPU: 740.93, 0.00846281/step Wall: 740.93, 0.00846281/step, 0.0317356 hours remaining, 3868.343750 MB of memory in use. ENERGY: 86500 1848.4525 10445.4014 6870.3274 92.9692 -67779.2231 -619.9468 0.0000 0.0000 22070.7188 -27071.3006 311.9407 -49142.0194 -26819.4357 311.7459 329.4270 353.8443 310259.7999 52.5617 52.3153 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 742.984 LDB: ============== END OF LOAD BALANCING =============== 742.984 LDB: =============== DONE WITH MIGRATION ================ 742.985 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 743.323 LDB: Largest compute 3171 load 0.040092 is 13.4% of average load 0.298619 LDB: Average compute 0.010244 is 3.4% of average load 0.298619 LDB: TIME 743.326 LOAD: AVG 0.298619 MAX 0.320999 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.34 MB LDB: TIME 743.328 LOAD: AVG 0.298619 MAX 0.320999 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3868.34 MB LDB: TIME 743.332 LOAD: AVG 0.298619 MAX 0.314909 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3868.34 MB LDB: ============== END OF LOAD BALANCING =============== 743.334 LDB: =============== DONE WITH MIGRATION ================ 743.336 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 328.195 73.864 -321.494 73.864 163.024 -126.093 -321.494 -126.093 -62.7352 GPRESSURE: 87000 317.658 118.246 -213.106 -64.458 184.609 -114.149 -607.684 -159.018 -46.519 PRESSAVG: 87000 69.7829 62.3079 -38.7378 62.3079 -6.95669 -11.606 -38.7378 -11.606 -22.0698 GPRESSAVG: 87000 69.4745 62.4372 -38.7254 62.5295 -3.32931 -12.5154 -39.1971 -13.3928 -21.9516 TIMING: 87000 CPU: 745.195, 0.00852943/step Wall: 745.195, 0.00852944/step, 0.0308007 hours remaining, 3868.343750 MB of memory in use. ENERGY: 87000 1828.6908 10481.9851 6860.8985 82.6474 -67538.2602 -789.0036 0.0000 0.0000 21882.8503 -27190.1916 309.2854 -49073.0420 -27093.6018 310.9785 142.8279 151.9162 311670.4186 13.5855 14.7312 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 -58.2941 65.3408 65.8852 65.3408 -385.549 -140.163 65.8852 -140.163 35.501 GPRESSURE: 87500 222.887 -36.8212 52.4848 98.6846 -498.972 -140.518 -7.78257 -71.9159 -61.1506 PRESSAVG: 87500 -0.389775 97.2218 -56.5347 97.2218 -18.759 68.035 -56.5347 68.035 -13.035 GPRESSAVG: 87500 0.0581863 94.8981 -56.7829 99.4617 -19.1255 65.9978 -58.2198 66.9467 -11.644 TIMING: 87500 CPU: 749.452, 0.00851408/step Wall: 749.452, 0.00851408/step, 0.0295628 hours remaining, 3868.343750 MB of memory in use. ENERGY: 87500 1896.5345 10335.8108 6900.4389 82.3247 -67640.5419 -727.3167 0.0000 0.0000 21936.1988 -27216.5510 310.0394 -49152.7498 -27068.7545 310.5242 -136.1142 -112.4120 310002.8000 -10.7279 -10.2371 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 -115.212 -279.266 136.724 -279.266 -415.248 183.977 136.724 183.977 170.57 GPRESSURE: 88000 -52.8524 -435.517 137.974 -212.112 -330.078 132.9 78.2469 22.663 140.033 PRESSAVG: 88000 -1.01424 73.0822 47.2908 73.0822 -7.75998 65.0775 47.2908 65.0775 -9.62743 GPRESSAVG: 88000 -1.75296 70.858 48.2639 72.9088 -9.06737 64.6201 47.9047 66.9268 -8.60095 TIMING: 88000 CPU: 753.711, 0.00851848/step Wall: 753.711, 0.00851848/step, 0.0283949 hours remaining, 3868.343750 MB of memory in use. ENERGY: 88000 1828.0798 10251.6158 6933.7687 88.0755 -67564.8724 -729.7874 0.0000 0.0000 21865.6116 -27327.5082 309.0417 -49193.1199 -27180.7278 310.9328 -119.9632 -80.9658 309535.5894 -6.1339 -6.4738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 756.603 LDB: ============== END OF LOAD BALANCING =============== 756.603 LDB: =============== DONE WITH MIGRATION ================ 756.604 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 756.941 LDB: Largest compute 125 load 0.040185 is 13.5% of average load 0.298601 LDB: Average compute 0.010268 is 3.4% of average load 0.298601 LDB: TIME 756.945 LOAD: AVG 0.298601 MAX 0.324127 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.34 MB LDB: TIME 756.947 LOAD: AVG 0.298601 MAX 0.324127 PROXIES: TOTAL 1110 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3868.34 MB LDB: TIME 756.949 LOAD: AVG 0.298601 MAX 0.314987 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3868.34 MB LDB: ============== END OF LOAD BALANCING =============== 756.953 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 756.956 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 -94.7727 -422.208 -112.896 -422.208 -265.426 -72.3393 -112.896 -72.3393 -166.766 GPRESSURE: 88500 27.3423 -357.043 0.0230939 -340.649 -169.372 -155.156 -88.1526 -163.839 -268.636 PRESSAVG: 88500 -101.795 80.6047 -10.2774 80.6047 15.365 32.5343 -10.2774 32.5343 -1.70084 GPRESSAVG: 88500 -100.265 80.3288 -12.526 81.1452 14.3799 31.9858 -11.2015 29.4845 -1.93923 TIMING: 88500 CPU: 757.972, 0.00852142/step Wall: 757.972, 0.00852143/step, 0.0272212 hours remaining, 3868.343750 MB of memory in use. ENERGY: 88500 1856.8525 10257.2370 6916.1897 74.7963 -67782.9441 -695.7160 0.0000 0.0000 21915.4922 -27458.0923 309.7467 -49373.5845 -27332.2886 309.1355 -175.6551 -136.8888 309694.4048 -29.3771 -29.2747 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 -385.455 -342.273 -518.945 -342.273 -687.966 -8.88815 -518.945 -8.88815 -1258.56 GPRESSURE: 89000 -508.96 -290.084 -376.283 -177.006 -761.398 141.428 -389.044 -176.767 -1010.4 PRESSAVG: 89000 -124.97 21.5822 60.1669 21.5822 -81.2683 80.9632 60.1669 80.9632 4.00974 GPRESSAVG: 89000 -124.061 20.2381 58.9708 20.9829 -81.4797 82.111 62.6458 81.8925 3.0477 TIMING: 89000 CPU: 762.26, 0.00857755/step Wall: 762.26, 0.00857755/step, 0.0262092 hours remaining, 3868.343750 MB of memory in use. ENERGY: 89000 1909.8997 10517.2131 6866.9469 76.4939 -67901.9758 -687.7832 0.0000 0.0000 21896.8589 -27322.3465 309.4834 -49219.2053 -27090.0390 309.7065 -777.3260 -760.2530 310532.3968 -67.4094 -67.4976 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 -901.396 311.359 248.337 311.359 -47.9077 -186.111 248.337 -186.111 716.828 GPRESSURE: 89500 -823.977 318.124 242.637 365.791 35.4518 -74.4242 120.412 -298.972 535.81 PRESSAVG: 89500 -79.614 69.0467 42.4457 69.0467 31.5604 49.2727 42.4457 49.2727 2.96889 GPRESSAVG: 89500 -78.3477 68.3021 42.0405 69.5569 33.1109 48.9422 44.2306 49.9757 1.71478 TIMING: 89500 CPU: 766.525, 0.00852836/step Wall: 766.525, 0.00852836/step, 0.0248744 hours remaining, 3868.343750 MB of memory in use. ENERGY: 89500 1929.7465 10310.7373 6769.0369 77.9004 -67830.7105 -603.4244 0.0000 0.0000 21981.3457 -27365.3682 310.6775 -49346.7139 -27259.9573 311.0246 -77.4919 -84.2385 309813.5972 -15.0282 -14.5073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 770.272 LDB: ============== END OF LOAD BALANCING =============== 770.272 LDB: =============== DONE WITH MIGRATION ================ 770.273 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 770.613 LDB: Largest compute 117 load 0.042594 is 14.3% of average load 0.298352 LDB: Average compute 0.010241 is 3.4% of average load 0.298352 LDB: TIME 770.616 LOAD: AVG 0.298352 MAX 0.330884 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3868.34 MB LDB: TIME 770.618 LOAD: AVG 0.298352 MAX 0.330884 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3868.34 MB LDB: TIME 770.621 LOAD: AVG 0.298352 MAX 0.314728 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3868.34 MB LDB: ============== END OF LOAD BALANCING =============== 770.624 LDB: =============== DONE WITH MIGRATION ================ 770.626 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 -244.754 301.013 78.248 301.013 -560.288 405.84 78.248 405.84 -32.5776 GPRESSURE: 90000 -210.5 349.17 87.6169 149.258 -418.217 194.236 87.6251 371.538 -118.256 PRESSAVG: 90000 -33.0082 86.6461 52.8361 86.6461 50.8642 24.7235 52.8361 24.7235 11.8 GPRESSAVG: 90000 -34.744 89.1691 53.1031 86.0029 50.5675 26.2257 53.7447 25.4211 11.6554 TIMING: 90000 CPU: 770.787, 0.00852484/step Wall: 770.787, 0.00852484/step, 0.0236801 hours remaining, 3874.343750 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 1874.6098 10435.2988 6856.6192 84.2734 -67778.4851 -761.8880 0.0000 0.0000 22021.2999 -27268.2719 311.2422 -49289.5718 -27084.0807 311.1442 -279.2064 -248.9909 309824.8983 9.8853 9.1596 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 -380.968 -41.619 413.54 -41.619 -91.3784 148.662 413.54 148.662 259.499 GPRESSURE: 90500 -224.088 -31.9793 421.753 -197.434 -136.733 284.198 416.636 -108.934 168.712 PRESSAVG: 90500 42.0132 32.5262 46.8558 32.5262 68.2437 -32.6634 46.8558 -32.6634 -12.967 GPRESSAVG: 90500 40.8138 30.849 46.5305 34.7148 66.5037 -30.428 47.9224 -33.44 -10.9043 TIMING: 90500 CPU: 775.036, 0.00849755/step Wall: 775.036, 0.00849755/step, 0.0224241 hours remaining, 3874.343750 MB of memory in use. ENERGY: 90500 1832.6741 10263.3643 6891.3574 89.7313 -67532.9135 -867.3214 0.0000 0.0000 21894.8238 -27428.2840 309.4546 -49323.1078 -27307.6017 310.4535 -70.9492 -64.0360 310229.0853 32.4300 32.1377 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 282.511 242.627 156.578 242.627 -241.137 11.172 156.578 11.172 -299.314 GPRESSURE: 91000 209.363 374.347 196.702 175.404 -189.439 7.84424 182.223 -109.174 -219.684 PRESSAVG: 91000 8.3817 11.1491 41.8697 11.1491 61.7082 -2.41307 41.8697 -2.41307 3.0686 GPRESSAVG: 91000 9.41267 12.3937 40.8501 11.7076 60.1074 -3.87477 40.6711 -1.03751 3.10966 TIMING: 91000 CPU: 779.296, 0.00852076/step Wall: 779.296, 0.00852076/step, 0.0213019 hours remaining, 3874.343750 MB of memory in use. ENERGY: 91000 1887.3742 10326.8274 6831.3376 89.1078 -67925.7142 -584.7754 0.0000 0.0000 21827.4578 -27548.3848 308.5025 -49375.8426 -27327.0486 308.6652 -85.9802 -66.5868 311136.5694 24.3862 24.2099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 783.899 LDB: ============== END OF LOAD BALANCING =============== 783.899 LDB: =============== DONE WITH MIGRATION ================ 783.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 784.24 LDB: Largest compute 3198 load 0.042307 is 14.1% of average load 0.299909 LDB: Average compute 0.010290 is 3.4% of average load 0.299909 LDB: TIME 784.242 LOAD: AVG 0.299909 MAX 0.323524 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.34 MB LDB: TIME 784.245 LOAD: AVG 0.299909 MAX 0.323524 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: TIME 784.248 LOAD: AVG 0.299909 MAX 0.316368 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: ============== END OF LOAD BALANCING =============== 784.25 LDB: =============== DONE WITH MIGRATION ================ 784.252 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 -1011.06 -137.861 279.807 -137.861 258.438 -264.596 279.807 -264.596 134.095 GPRESSURE: 91500 -909.789 37.4429 277.753 -228.198 153.273 -236.789 232.12 -280.63 68.9907 PRESSAVG: 91500 70.4145 39.1633 44.432 39.1633 41.891 -30.5493 44.432 -30.5493 -4.08734 GPRESSAVG: 91500 69.7455 40.2939 44.9705 41.3927 42.6026 -28.7469 43.3445 -30.3203 -4.52285 TIMING: 91500 CPU: 783.572, 0.00855166/step Wall: 783.572, 0.00855166/step, 0.0201914 hours remaining, 3874.343750 MB of memory in use. ENERGY: 91500 1873.9726 10342.7969 6888.6277 91.8608 -67793.1781 -781.0749 0.0000 0.0000 21887.3415 -27489.6535 309.3489 -49376.9950 -27324.3990 308.3521 -206.1769 -229.1749 308662.7541 36.0727 35.9418 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 379.025 -176.449 207.473 -176.449 201.703 329.219 207.473 329.219 35.2941 GPRESSURE: 92000 285.559 -120.389 61.1352 -39.8565 60.1414 392.032 26.9416 257.155 272.052 PRESSAVG: 92000 -34.7958 -39.801 46.6505 -39.801 15.42 -17.9496 46.6505 -17.9496 -10.5165 GPRESSAVG: 92000 -34.9686 -39.9179 46.7792 -39.1508 12.4734 -16.2982 46.2537 -20.4608 -9.44471 TIMING: 92000 CPU: 787.826, 0.00850757/step Wall: 787.826, 0.00850757/step, 0.0189057 hours remaining, 3874.343750 MB of memory in use. ENERGY: 92000 1875.4070 10447.7390 6880.3130 81.7979 -68018.6692 -698.7581 0.0000 0.0000 22040.0880 -27392.0823 311.5077 -49432.1703 -27176.2192 309.2087 205.3404 205.9176 309875.4186 -9.9641 -10.6466 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 -2.00582 -66.2184 -498.242 -66.2184 360.306 27.7705 -498.242 27.7705 718.138 GPRESSURE: 92500 222.362 -209.324 -361.485 -57.4303 175.983 131.362 -386.248 -63.7614 759.059 PRESSAVG: 92500 31.6296 -22.2133 -12.7778 -22.2133 28.9335 8.14765 -12.7778 8.14765 -4.412 GPRESSAVG: 92500 32.2461 -20.3867 -13.472 -22.2879 27.6381 6.445 -12.3587 7.09818 -6.21415 TIMING: 92500 CPU: 792.076, 0.00850101/step Wall: 792.076, 0.00850101/step, 0.0177104 hours remaining, 3874.343750 MB of memory in use. ENERGY: 92500 1816.6619 10367.8634 6841.2211 93.4560 -67810.0257 -574.1220 0.0000 0.0000 22128.4748 -27136.4704 312.7570 -49264.9452 -26942.0902 311.0271 358.8128 385.8012 310636.3750 18.7170 17.8900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 797.488 LDB: ============== END OF LOAD BALANCING =============== 797.488 LDB: =============== DONE WITH MIGRATION ================ 797.489 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 797.828 LDB: Largest compute 125 load 0.042679 is 14.3% of average load 0.298807 LDB: Average compute 0.010223 is 3.4% of average load 0.298807 LDB: TIME 797.832 LOAD: AVG 0.298807 MAX 0.327744 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.34 MB LDB: TIME 797.834 LOAD: AVG 0.298807 MAX 0.327744 PROXIES: TOTAL 1109 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: TIME 797.838 LOAD: AVG 0.298807 MAX 0.314986 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: ============== END OF LOAD BALANCING =============== 797.841 LDB: =============== DONE WITH MIGRATION ================ 797.844 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 -285.975 -176.907 -640.529 -176.907 -799.279 309.66 -640.529 309.66 -208.486 GPRESSURE: 93000 -304.853 -243.294 -531.341 -303.916 -663.444 192.907 -388.117 570.678 -325.441 PRESSAVG: 93000 36.674 34.0504 -58.224 34.0504 -89.7153 6.47055 -58.224 6.47055 -0.645511 GPRESSAVG: 93000 37.3608 30.5198 -57.3548 34.6636 -89.5832 5.15376 -58.6633 7.84349 -2.23774 TIMING: 93000 CPU: 796.316, 0.0084794/step Wall: 796.316, 0.0084794/step, 0.0164877 hours remaining, 3874.343750 MB of memory in use. ENERGY: 93000 1870.3422 10259.1429 6890.0356 75.5449 -67861.4413 -804.2482 0.0000 0.0000 21957.6269 -27612.9971 310.3422 -49570.6240 -27448.0474 310.0845 -431.2466 -431.2460 310502.9671 -17.8956 -18.1534 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 388.798 -108.128 -423.046 -108.128 45.7209 259.201 -423.046 259.201 731.192 GPRESSURE: 93500 458.946 -121.906 -534.801 -156.753 85.2871 292.614 -446.752 202.148 716.529 PRESSAVG: 93500 32.2959 -64.0757 -28.8564 -64.0757 -5.9787 -14.4923 -28.8564 -14.4923 6.46348 GPRESSAVG: 93500 29.9961 -64.5437 -27.6076 -62.653 -5.8589 -13.4212 -27.9892 -15.6893 8.21877 TIMING: 93500 CPU: 800.55, 0.0084673/step Wall: 800.55, 0.0084673/step, 0.0152882 hours remaining, 3874.343750 MB of memory in use. ENERGY: 93500 1848.3053 10428.3731 6919.8755 81.7388 -67773.7595 -693.6770 0.0000 0.0000 21876.7104 -27312.4334 309.1986 -49189.1437 -27172.1472 310.3613 388.5702 420.2539 310998.0145 10.9269 10.7853 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 -368.498 -157.931 704.562 -157.931 217.419 -3.14202 704.562 -3.14202 -418.401 GPRESSURE: 94000 -219.186 -292.615 762.841 -65.0963 140.243 17.7673 481.284 -29.2655 -434.533 PRESSAVG: 94000 95.7692 -21.0592 24.114 -21.0592 13.4857 4.85497 24.114 4.85497 19.5159 GPRESSAVG: 94000 96.2619 -24.3437 22.7974 -18.7035 15.2063 7.51597 25.4073 4.12724 18.0095 TIMING: 94000 CPU: 804.784, 0.00846914/step Wall: 804.784, 0.00846914/step, 0.0141152 hours remaining, 3874.343750 MB of memory in use. ENERGY: 94000 1894.5846 10398.0162 6866.7028 85.5923 -67900.9527 -715.9453 0.0000 0.0000 21856.1411 -27515.8610 308.9079 -49372.0021 -27374.6173 309.8898 -189.8267 -171.1585 310126.0250 42.9236 43.1593 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 -10.5626 251.925 -297.037 251.925 378.862 77.974 -297.037 77.974 652.361 GPRESSURE: 94500 58.0679 78.159 -225.679 168.363 342.679 30.1021 -397.02 100.123 584.841 PRESSAVG: 94500 10.5338 -20.8451 105.294 -20.8451 33.5258 -38.1323 105.294 -38.1323 -10.6151 GPRESSAVG: 94500 9.41325 -22.1762 107.73 -18.3955 33.8504 -36.7177 105.171 -41.1583 -9.8518 TIMING: 94500 CPU: 809.021, 0.00847455/step Wall: 809.021, 0.00847455/step, 0.0129472 hours remaining, 3874.343750 MB of memory in use. ENERGY: 94500 1901.5737 10310.6047 6846.0482 82.1839 -67728.2930 -792.9800 0.0000 0.0000 21918.9930 -27461.8696 309.7962 -49380.8626 -27288.1623 309.7699 340.2200 328.5293 310543.8017 11.1482 11.1373 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 811.078 LDB: ============== END OF LOAD BALANCING =============== 811.078 LDB: =============== DONE WITH MIGRATION ================ 811.079 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 811.42 LDB: Largest compute 125 load 0.045451 is 15.2% of average load 0.298710 LDB: Average compute 0.010253 is 3.4% of average load 0.298710 LDB: TIME 811.422 LOAD: AVG 0.29871 MAX 0.32223 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.34 MB LDB: TIME 811.425 LOAD: AVG 0.29871 MAX 0.32223 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: TIME 811.428 LOAD: AVG 0.29871 MAX 0.315037 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: ============== END OF LOAD BALANCING =============== 811.43 LDB: =============== DONE WITH MIGRATION ================ 811.432 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 -134.214 287.903 -95.1022 287.903 667.829 -26.3933 -95.1022 -26.3933 353.961 GPRESSURE: 95000 -69.2051 188.179 -161.296 307.652 552.344 -99.7439 149.707 -258.236 446.14 PRESSAVG: 95000 75.5332 -31.6723 14.3125 -31.6723 61.0704 25.5046 14.3125 25.5046 17.9489 GPRESSAVG: 95000 74.409 -30.3326 14.4967 -32.1974 62.6964 24.5538 14.4512 27.2162 16.2106 TIMING: 95000 CPU: 813.27, 0.00849663/step Wall: 813.27, 0.00849663/step, 0.0118009 hours remaining, 3874.343750 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 1873.2948 10390.7707 6861.8387 94.9596 -67594.6204 -742.1406 0.0000 0.0000 21805.7883 -27310.1090 308.1962 -49115.8973 -27257.6815 309.9729 295.8585 309.7595 308856.2689 51.5175 51.1053 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 -515.201 227.859 -76.7204 227.859 543.935 -330.799 -76.7204 -330.799 -419.093 GPRESSURE: 95500 -312.813 256.075 -147.679 434.891 408.396 -269.139 -34.3583 -359.116 -370.647 PRESSAVG: 95500 -14.7315 51.2578 -18.8671 51.2578 114.891 -24.8612 -18.8671 -24.8612 7.60622 GPRESSAVG: 95500 -14.519 48.7316 -20.1069 50.0056 114.249 -24.8748 -19.0527 -24.9424 8.26645 TIMING: 95500 CPU: 817.554, 0.00856767/step Wall: 817.554, 0.00856767/step, 0.0107096 hours remaining, 3874.343750 MB of memory in use. ENERGY: 95500 1866.3435 10469.0207 6807.6536 76.1531 -67953.1321 -548.3099 0.0000 0.0000 22012.4964 -27269.7748 311.1178 -49282.2711 -27142.3817 310.3153 -130.1199 -91.6879 309028.7920 35.9220 35.9988 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 141.363 139.46 151.538 139.46 -741.759 -148.231 151.538 -148.231 -449.213 GPRESSURE: 96000 133.92 126.258 46.5455 90.4941 -582.008 -167.761 17.0599 -81.1999 -541.636 PRESSAVG: 96000 31.7486 1.78074 -56.6245 1.78074 72.7358 31.2234 -56.6245 31.2234 -1.95052 GPRESSAVG: 96000 31.7946 0.731767 -58.7359 2.90441 72.965 30.1803 -56.0907 30.1841 -2.13986 TIMING: 96000 CPU: 821.792, 0.00847702/step Wall: 821.792, 0.00847702/step, 0.00941892 hours remaining, 3874.343750 MB of memory in use. ENERGY: 96000 1907.9634 10418.5255 6822.4663 76.1132 -67447.5727 -902.2964 0.0000 0.0000 21937.2302 -27187.5704 310.0540 -49124.8006 -27033.8040 310.4416 -349.8696 -329.9082 311044.2783 34.1780 34.2066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 824.707 LDB: ============== END OF LOAD BALANCING =============== 824.707 LDB: =============== DONE WITH MIGRATION ================ 824.708 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 825.047 LDB: Largest compute 1590 load 0.039665 is 13.3% of average load 0.298415 LDB: Average compute 0.010225 is 3.4% of average load 0.298415 LDB: TIME 825.05 LOAD: AVG 0.298415 MAX 0.331464 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.34 MB LDB: TIME 825.052 LOAD: AVG 0.298415 MAX 0.331464 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: TIME 825.055 LOAD: AVG 0.298415 MAX 0.314812 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: ============== END OF LOAD BALANCING =============== 825.058 LDB: =============== DONE WITH MIGRATION ================ 825.06 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 213.118 112.327 -7.29134 112.327 -175.212 112.786 -7.29134 112.786 -688.891 GPRESSURE: 96500 87.8164 158.441 -133.702 -0.509595 4.35171 19.2415 60.9895 203.9 -677.849 PRESSAVG: 96500 -88.3197 -3.3504 -27.9619 -3.3504 -59.1013 -22.7119 -27.9619 -22.7119 9.95173 GPRESSAVG: 96500 -88.5276 -3.84263 -28.9715 -3.01665 -58.2364 -23.3149 -28.9629 -22.8412 11.803 TIMING: 96500 CPU: 826.072, 0.00855955/step Wall: 826.072, 0.00855955/step, 0.00832179 hours remaining, 3874.343750 MB of memory in use. ENERGY: 96500 1864.0012 10404.7677 6883.6924 84.5696 -67430.1660 -726.7423 0.0000 0.0000 21988.0536 -26931.8237 310.7723 -48919.8774 -26709.3520 311.2205 -216.9950 -195.2270 311630.0694 -45.8231 -44.9870 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 545.743 -367.193 -93.8525 -367.193 -316.342 -54.9061 -93.8525 -54.9061 102.503 GPRESSURE: 97000 482.563 -383.572 -111.937 -386.051 -238.373 -161.58 -7.42822 225.506 60.4309 PRESSAVG: 97000 -111.972 -2.07967 -6.38681 -2.07967 -39.0903 -35.1031 -6.38681 -35.1031 9.56966 GPRESSAVG: 97000 -112.39 1.34331 -8.42326 -2.08677 -39.1823 -35.0102 -7.24104 -34.8049 8.55381 TIMING: 97000 CPU: 830.35, 0.00855675/step Wall: 830.35, 0.00855675/step, 0.00713062 hours remaining, 3874.343750 MB of memory in use. ENERGY: 97000 1880.0731 10380.5747 6851.5214 88.5823 -67448.6771 -901.1476 0.0000 0.0000 21676.1553 -27472.9178 306.3640 -49149.0731 -27403.3674 310.6064 110.6350 101.5401 310638.8185 -47.1644 -47.6729 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 -365.985 55.878 -141.988 55.878 189.446 -310.432 -141.988 -310.432 -719.633 GPRESSURE: 97500 -370.495 -131.436 -188.36 -1.38494 124.34 -337.956 95.7498 -287.824 -643.756 PRESSAVG: 97500 -56.2035 -14.2677 68.9922 -14.2677 0.322403 67.0519 68.9922 67.0519 -10.4611 GPRESSAVG: 97500 -56.0835 -13.7273 69.0724 -13.733 1.90409 68.0679 67.9458 67.1898 -8.22654 TIMING: 97500 CPU: 834.652, 0.00860354/step Wall: 834.652, 0.00860355/step, 0.00597468 hours remaining, 3874.343750 MB of memory in use. ENERGY: 97500 1864.6784 10351.7976 6873.7696 95.1454 -67972.5518 -562.6413 0.0000 0.0000 21881.0397 -27468.7624 309.2598 -49349.8021 -27233.9952 309.2202 -298.7240 -296.6370 310335.2760 -22.1141 -20.8020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 838.427 LDB: ============== END OF LOAD BALANCING =============== 838.427 LDB: =============== DONE WITH MIGRATION ================ 838.428 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 838.772 LDB: Largest compute 732 load 0.038858 is 13.0% of average load 0.299324 LDB: Average compute 0.010285 is 3.4% of average load 0.299324 LDB: TIME 838.775 LOAD: AVG 0.299324 MAX 0.32599 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.34 MB LDB: TIME 838.777 LOAD: AVG 0.299324 MAX 0.32599 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: TIME 838.781 LOAD: AVG 0.299324 MAX 0.315484 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: ============== END OF LOAD BALANCING =============== 838.784 LDB: =============== DONE WITH MIGRATION ================ 838.785 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 -23.8023 -173.427 -141.567 -173.427 -310.306 130.999 -141.567 130.999 -828.168 GPRESSURE: 98000 26.3598 -229.455 -170.386 -106.221 -303.353 146.41 -10.6552 163.878 -755.923 PRESSAVG: 98000 -84.5592 -36.1065 18.5582 -36.1065 -42.8077 50.7375 18.5582 50.7375 -12.7672 GPRESSAVG: 98000 -84.452 -36.807 16.8407 -35.2911 -44.6928 49.9364 17.322 48.8326 -13.1609 TIMING: 98000 CPU: 838.956, 0.00860809/step Wall: 838.956, 0.00860809/step, 0.00478227 hours remaining, 3874.343750 MB of memory in use. ENERGY: 98000 1819.9932 10326.2699 6857.8894 81.8400 -67692.6287 -857.9341 0.0000 0.0000 22167.6119 -27296.9584 313.3101 -49464.5703 -26941.0494 309.2217 -387.4257 -344.3054 310787.5817 -46.7114 -47.4352 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 -292.578 -211.143 -281.777 -211.143 -461.742 -45.2428 -281.777 -45.2428 -124.908 GPRESSURE: 98500 -320.261 -346.762 -247.47 -241.661 -534.82 10.9521 -205.068 -29.3092 -2.81307 PRESSAVG: 98500 -47.5554 -65.2034 -21.1657 -65.2034 -8.70231 -15.8494 -21.1657 -15.8494 0.546018 GPRESSAVG: 98500 -47.7282 -66.2653 -21.2759 -65.3026 -7.2392 -17.2474 -21.5238 -13.2089 -0.0677374 TIMING: 98500 CPU: 843.196, 0.00848005/step Wall: 843.196, 0.00848005/step, 0.00353335 hours remaining, 3874.343750 MB of memory in use. ENERGY: 98500 1884.8732 10432.8443 6830.8608 84.2855 -67828.2990 -779.4875 0.0000 0.0000 21890.6881 -27484.2345 309.3962 -49374.9227 -27380.5780 310.9408 -293.0759 -285.9647 309260.1561 -18.5706 -18.3451 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 -771.472 -179.066 -267.636 -179.066 -405.571 172.389 -267.636 172.389 -743.828 GPRESSURE: 99000 -778.142 76.7201 -222.842 -137.939 -316.685 239.723 -286.416 253.424 -742.555 PRESSAVG: 99000 -21.4497 -24.0469 17.2968 -24.0469 -42.6679 -74.949 17.2968 -74.949 11.9599 GPRESSAVG: 99000 -22.4549 -23.5717 19.0597 -27.2206 -40.9377 -73.6232 15.138 -77.2421 9.35435 TIMING: 99000 CPU: 847.496, 0.00859906/step Wall: 847.496, 0.00859906/step, 0.00238863 hours remaining, 3874.343750 MB of memory in use. ENERGY: 99000 1915.1795 10259.2137 6858.5072 80.9363 -67698.3672 -753.8517 0.0000 0.0000 22002.8589 -27335.5234 310.9815 -49338.3822 -27100.8609 309.0897 -640.2903 -612.4606 310922.8820 -17.3859 -18.0128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 852.086 LDB: ============== END OF LOAD BALANCING =============== 852.086 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 852.088 LDB: ============= START OF LOAD BALANCING ============== 852.435 LDB: Largest compute 732 load 0.043956 is 14.7% of average load 0.299818 LDB: Average compute 0.010247 is 3.4% of average load 0.299818 LDB: TIME 852.437 LOAD: AVG 0.299818 MAX 0.328443 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3874.34 MB LDB: TIME 852.44 LOAD: AVG 0.299818 MAX 0.328443 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: TIME 852.444 LOAD: AVG 0.299818 MAX 0.316183 PROXIES: TOTAL 1113 MAXPE 17 MAXPATCH 16 RefineTorusLB MEM: 3874.34 MB LDB: ============== END OF LOAD BALANCING =============== 852.447 LDB: =============== DONE WITH MIGRATION ================ 852.449 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 -385.098 968.206 -120.508 968.206 -372.341 -279.12 -120.508 -279.12 -706.337 GPRESSURE: 99500 -383.879 665.539 10.0371 582.808 -316.568 -245.855 -63.7097 -361.426 -633.082 PRESSAVG: 99500 -107.721 36.1282 -7.02726 36.1282 27.544 14.88 -7.02726 14.88 -18.8745 GPRESSAVG: 99500 -108.379 37.8341 -4.82017 35.1422 27.7676 14.123 -6.64523 12.8964 -19.2987 TIMING: 99500 CPU: 851.764, 0.0085361/step Wall: 851.764, 0.0085361/step, 0.00118557 hours remaining, 3874.343750 MB of memory in use. ENERGY: 99500 1897.2848 10350.9278 6866.3336 77.7554 -67695.4662 -676.2348 0.0000 0.0000 21925.0938 -27254.3057 309.8824 -49179.3996 -27107.3621 310.0822 -487.9252 -444.5100 311120.7381 -33.0172 -33.3035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -521.979 -30.0869 -64.5766 -30.0869 -384.554 128.717 -64.5766 128.717 -130.007 GPRESSURE: 100000 -650.865 -53.6483 -179.517 223.374 -285.553 144.645 87.9767 68.7967 -31.1045 PRESSAVG: 100000 12.8166 51.4467 -1.40019 51.4467 172.965 -17.0919 -1.40019 -17.0919 -11.757 GPRESSAVG: 100000 11.5769 50.8978 -2.38042 53.9111 174.477 -19.0153 -1.82561 -16.2153 -10.9098 TIMING: 100000 CPU: 855.982, 0.00843618/step Wall: 855.982, 0.00843618/step, 0 hours remaining, 3874.343750 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 1915.5670 10285.9672 6856.0022 77.1904 -67419.7317 -834.0866 0.0000 0.0000 21801.7214 -27317.3702 308.1387 -49119.0916 -27262.0571 311.3290 -345.5130 -322.5075 309837.9655 58.0081 58.3814 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: 859.645081 CPUTime: 859.645081 Memory: 3874.343750 MB End of program Application 5632760 resources: utime ~109653s, stime ~445s, Rss ~44852, inblocks ~110442, outblocks ~942334