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 nid01054 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0792751 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_proD_3 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 74.344 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 -0.000650075 0.000293154 -0.000108811 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 1400587893 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 5119 bonds with zero force constants. Warning: Will get H-H distance in rigid H2O from H-O-H angle. Info: TIME FOR READING PSF FILE: 1.03419 Info: TIME FOR READING PDB FILE: 0.107523 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32300 ATOMS Info: 27059 BONDS Info: 37456 ANGLES Info: 44988 DIHEDRALS Info: 290 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25692 RIGID BONDS Info: 71208 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188806 amu Info: TOTAL CHARGE = 6.7316e-06 e Info: MASS DENSITY = 1.01363 g/cm^3 Info: ATOM DENSITY = 0.104426 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 1.31543 s, 3313.05 MB of memory in use Info: Startup phase 0 took 0.000539064 s, 3313.05 MB of memory in use Info: Startup phase 1 took 0.235267 s, 3322.03 MB of memory in use Info: Startup phase 2 took 0.000473976 s, 3322.03 MB of memory in use Info: Startup phase 3 took 0.000210047 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 -0.0337025 -0.00458057 -0.0333685 Info: LARGEST PATCH (3) HAS 433 ATOMS Info: Startup phase 4 took 0.0238299 s, 3326.93 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 0.0070622 s, 3326.93 MB of memory in use Info: Startup phase 6 took 0.00576186 s, 3326.93 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.0110171 s, 3326.93 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 0.00925899 s, 3326.93 MB of memory in use Info: useSync: 1 useProxySync: 0 Info: Startup phase 9 took 0.00114202 s, 3326.93 MB of memory in use Info: Startup phase 10 took 9.29832e-05 s, 3326.93 MB of memory in use Info: Finished startup at 1.61008 s, 3326.93 MB of memory in use REASSIGNING VELOCITIES AT STEP 0 TO 310 KELVIN. PRESSURE: 0 229.206 -160.274 33.9648 -160.274 296.483 -126.863 33.9648 -126.863 971.292 GPRESSURE: 0 338.638 -238.665 -122.513 -85.7961 285.734 91.9757 84.5962 -1.59943 929.721 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 1874.7238 10255.2115 6864.1683 78.3339 -68031.9691 -514.4127 0.0000 0.0000 21862.2757 -27611.6685 308.9989 -49473.9442 -27437.2187 308.9989 498.9933 518.0311 309311.2830 498.9933 518.0311 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.72697 LDB: ============== END OF LOAD BALANCING =============== 1.7273 LDB: =============== DONE WITH MIGRATION ================ 1.72825 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.12575 LDB: Largest compute 410 load 0.091001 is 38.6% of average load 0.235542 LDB: Average compute 0.009747 is 4.1% of average load 0.235542 LDB: Partitioning computes with target load 0.023554 LDB: Partitioning compute 103 with load 0.047050 by 2 LDB: Partitioning compute 586 with load 0.068682 by 3 LDB: Partitioning compute 600 with load 0.030778 by 2 LDB: Partitioning compute 159 with load 0.051576 by 3 LDB: Partitioning compute 1818 with load 0.079087 by 4 LDB: Partitioning compute 1822 with load 0.026074 by 2 LDB: Partitioning compute 1832 with load 0.028105 by 2 LDB: Partitioning compute 116 with load 0.053023 by 3 LDB: Partitioning compute 872 with load 0.079099 by 4 LDB: Partitioning compute 886 with load 0.033419 by 2 LDB: Partitioning compute 145 with load 0.047135 by 3 LDB: Partitioning compute 1510 with load 0.080284 by 4 LDB: Partitioning compute 1524 with load 0.031152 by 2 LDB: Partitioning compute 148 with load 0.056239 by 3 LDB: Partitioning compute 1576 with load 0.074590 by 4 LDB: Partitioning compute 1580 with load 0.024467 by 2 LDB: Partitioning compute 1590 with load 0.025109 by 2 LDB: Partitioning compute 102 with load 0.055892 by 3 LDB: Partitioning compute 564 with load 0.078850 by 4 LDB: Partitioning compute 568 with load 0.023702 by 2 LDB: Partitioning compute 578 with load 0.031596 by 2 LDB: Partitioning compute 87 with load 0.056506 by 3 LDB: Partitioning compute 234 with load 0.075126 by 4 LDB: Partitioning compute 248 with load 0.031389 by 2 LDB: Partitioning compute 113 with load 0.048984 by 3 LDB: Partitioning compute 806 with load 0.083294 by 4 LDB: Partitioning compute 165 with load 0.046463 by 2 LDB: Partitioning compute 1950 with load 0.077943 by 4 LDB: Partitioning compute 1964 with load 0.025367 by 2 LDB: Partitioning compute 117 with load 0.044652 by 2 LDB: Partitioning compute 894 with load 0.064997 by 3 LDB: Partitioning compute 908 with load 0.024519 by 2 LDB: Partitioning compute 166 with load 0.048357 by 3 LDB: Partitioning compute 1972 with load 0.072220 by 4 LDB: Partitioning compute 110 with load 0.054159 by 3 LDB: Partitioning compute 740 with load 0.070041 by 3 LDB: Partitioning compute 754 with load 0.026080 by 2 LDB: Partitioning compute 107 with load 0.055788 by 3 LDB: Partitioning compute 674 with load 0.083547 by 4 LDB: Partitioning compute 678 with load 0.023626 by 2 LDB: Partitioning compute 688 with load 0.027561 by 2 LDB: Partitioning compute 128 with load 0.047132 by 3 LDB: Partitioning compute 1136 with load 0.070156 by 3 LDB: Partitioning compute 1150 with load 0.030146 by 2 LDB: Partitioning compute 131 with load 0.047745 by 3 LDB: Partitioning compute 1202 with load 0.072397 by 4 LDB: Partitioning compute 1216 with load 0.029005 by 2 LDB: Partitioning compute 91 with load 0.056295 by 3 LDB: Partitioning compute 322 with load 0.084397 by 4 LDB: Partitioning compute 326 with load 0.025424 by 2 LDB: Partitioning compute 336 with load 0.032772 by 2 LDB: Partitioning compute 112 with load 0.053722 by 3 LDB: Partitioning compute 784 with load 0.070942 by 4 LDB: Partitioning compute 798 with load 0.026038 by 2 LDB: Partitioning compute 136 with load 0.051876 by 3 LDB: Partitioning compute 1312 with load 0.073191 by 4 LDB: Partitioning compute 1326 with load 0.029210 by 2 LDB: Partitioning compute 138 with load 0.057627 by 3 LDB: Partitioning compute 1356 with load 0.083685 by 4 LDB: Partitioning compute 1360 with load 0.024404 by 2 LDB: Partitioning compute 1370 with load 0.034419 by 2 LDB: Partitioning compute 157 with load 0.051597 by 3 LDB: Partitioning compute 1774 with load 0.075150 by 4 LDB: Partitioning compute 139 with load 0.047483 by 3 LDB: Partitioning compute 1378 with load 0.071210 by 4 LDB: Partitioning compute 1382 with load 0.023805 by 2 LDB: Partitioning compute 1392 with load 0.029241 by 2 LDB: Partitioning compute 101 with load 0.054795 by 3 LDB: Partitioning compute 542 with load 0.086290 by 4 LDB: Partitioning compute 546 with load 0.025151 by 2 LDB: Partitioning compute 556 with load 0.033476 by 2 LDB: Partitioning compute 96 with load 0.059997 by 3 LDB: Partitioning compute 432 with load 0.086995 by 4 LDB: Partitioning compute 446 with load 0.035599 by 2 LDB: Partitioning compute 122 with load 0.056714 by 3 LDB: Partitioning compute 1004 with load 0.083006 by 4 LDB: Partitioning compute 1008 with load 0.025827 by 2 LDB: Partitioning compute 1018 with load 0.026293 by 2 LDB: Partitioning compute 150 with load 0.046515 by 2 LDB: Partitioning compute 1620 with load 0.070239 by 3 LDB: Partitioning compute 1634 with load 0.025236 by 2 LDB: Partitioning compute 143 with load 0.050277 by 3 LDB: Partitioning compute 1466 with load 0.073704 by 4 LDB: Partitioning compute 1480 with load 0.026092 by 2 LDB: Partitioning compute 152 with load 0.057399 by 3 LDB: Partitioning compute 1664 with load 0.085188 by 4 LDB: Partitioning compute 1668 with load 0.026972 by 2 LDB: Partitioning compute 1678 with load 0.025572 by 2 LDB: Partitioning compute 164 with load 0.046883 by 2 LDB: Partitioning compute 1928 with load 0.067840 by 3 LDB: Partitioning compute 1932 with load 0.024244 by 2 LDB: Partitioning compute 1942 with load 0.027924 by 2 LDB: Partitioning compute 93 with load 0.058202 by 3 LDB: Partitioning compute 366 with load 0.083785 by 4 LDB: Partitioning compute 370 with load 0.025381 by 2 LDB: Partitioning compute 380 with load 0.034730 by 2 LDB: Partitioning compute 88 with load 0.052193 by 3 LDB: Partitioning compute 256 with load 0.083373 by 4 LDB: Partitioning compute 260 with load 0.025218 by 2 LDB: Partitioning compute 270 with load 0.029051 by 2 LDB: Partitioning compute 111 with load 0.044735 by 2 LDB: Partitioning compute 762 with load 0.067377 by 3 LDB: Partitioning compute 776 with load 0.026346 by 2 LDB: Partitioning compute 109 with load 0.046807 by 2 LDB: Partitioning compute 718 with load 0.073948 by 4 LDB: Partitioning compute 722 with load 0.024560 by 2 LDB: Partitioning compute 732 with load 0.023873 by 2 LDB: Partitioning compute 114 with load 0.052034 by 3 LDB: Partitioning compute 828 with load 0.077459 by 4 LDB: Partitioning compute 832 with load 0.024884 by 2 LDB: Partitioning compute 130 with load 0.050134 by 3 LDB: Partitioning compute 1180 with load 0.070721 by 4 LDB: Partitioning compute 1194 with load 0.029761 by 2 LDB: Partitioning compute 129 with load 0.054088 by 3 LDB: Partitioning compute 1158 with load 0.084720 by 4 LDB: Partitioning compute 1172 with load 0.028185 by 2 LDB: Partitioning compute 151 with load 0.048877 by 3 LDB: Partitioning compute 1642 with load 0.070310 by 3 LDB: Partitioning compute 1656 with load 0.025401 by 2 LDB: Partitioning compute 90 with load 0.055942 by 3 LDB: Partitioning compute 300 with load 0.080921 by 4 LDB: Partitioning compute 314 with load 0.030141 by 2 LDB: Partitioning compute 95 with load 0.059754 by 3 LDB: Partitioning compute 410 with load 0.091001 by 4 LDB: Partitioning compute 414 with load 0.027632 by 2 LDB: Partitioning compute 424 with load 0.028267 by 2 LDB: Partitioning compute 124 with load 0.056157 by 3 LDB: Partitioning compute 1048 with load 0.085092 by 4 LDB: Partitioning compute 1052 with load 0.026252 by 2 LDB: Partitioning compute 1062 with load 0.025496 by 2 LDB: Partitioning compute 137 with load 0.053301 by 3 LDB: Partitioning compute 1334 with load 0.077262 by 4 LDB: Partitioning compute 1348 with load 0.031948 by 2 LDB: Partitioning compute 94 with load 0.045378 by 2 LDB: Partitioning compute 388 with load 0.072303 by 4 LDB: Partitioning compute 402 with load 0.028474 by 2 LDB: Partitioning compute 158 with load 0.058451 by 3 LDB: Partitioning compute 1796 with load 0.082106 by 4 LDB: Partitioning compute 1810 with load 0.029952 by 2 LDB: Partitioning compute 100 with load 0.048602 by 3 LDB: Partitioning compute 520 with load 0.079120 by 4 LDB: Partitioning compute 534 with load 0.032435 by 2 LDB: Partitioning compute 123 with load 0.047870 by 3 LDB: Partitioning compute 1026 with load 0.071544 by 4 LDB: Partitioning compute 1040 with load 0.026647 by 2 LDB: Partitioning compute 142 with load 0.049965 by 3 LDB: Partitioning compute 1444 with load 0.074531 by 4 LDB: Partitioning compute 1458 with load 0.031268 by 2 LDB: Partitioning compute 144 with load 0.056205 by 3 LDB: Partitioning compute 1488 with load 0.077800 by 4 LDB: Partitioning compute 1492 with load 0.026767 by 2 LDB: Partitioning compute 1502 with load 0.029801 by 2 LDB: Partitioning compute 108 with load 0.054009 by 3 LDB: Partitioning compute 696 with load 0.078933 by 4 LDB: Partitioning compute 710 with load 0.026999 by 2 LDB: Partitioning compute 89 with load 0.048162 by 3 LDB: Partitioning compute 278 with load 0.075231 by 4 LDB: Partitioning compute 292 with load 0.029260 by 2 LDB: Partitioning compute 162 with load 0.054147 by 3 LDB: Partitioning compute 1884 with load 0.075372 by 4 LDB: Partitioning compute 1898 with load 0.026492 by 2 LDB: Partitioning compute 121 with load 0.056721 by 3 LDB: Partitioning compute 982 with load 0.085852 by 4 LDB: Partitioning compute 986 with load 0.027936 by 2 LDB: Partitioning compute 996 with load 0.026384 by 2 LDB: Partitioning compute 120 with load 0.053007 by 3 LDB: Partitioning compute 960 with load 0.087869 by 4 LDB: Partitioning compute 964 with load 0.024305 by 2 LDB: Partitioning compute 974 with load 0.030181 by 2 LDB: Partitioning compute 99 with load 0.049601 by 3 LDB: Partitioning compute 498 with load 0.072448 by 4 LDB: Partitioning compute 512 with load 0.026683 by 2 LDB: Partitioning compute 126 with load 0.041560 by 2 LDB: Partitioning compute 1092 with load 0.068437 by 3 LDB: Partitioning compute 1096 with load 0.023752 by 2 LDB: Partitioning compute 105 with load 0.057100 by 3 LDB: Partitioning compute 630 with load 0.088842 by 4 LDB: Partitioning compute 634 with load 0.025082 by 2 LDB: Partitioning compute 644 with load 0.024549 by 2 LDB: Partitioning compute 92 with load 0.049862 by 3 LDB: Partitioning compute 344 with load 0.086729 by 4 LDB: Partitioning compute 348 with load 0.025713 by 2 LDB: Partitioning compute 358 with load 0.031614 by 2 LDB: Partitioning compute 115 with load 0.053030 by 3 LDB: Partitioning compute 850 with load 0.071091 by 4 LDB: Partitioning compute 864 with load 0.027295 by 2 LDB: Partitioning compute 149 with load 0.052913 by 3 LDB: Partitioning compute 1598 with load 0.074015 by 4 LDB: Partitioning compute 1602 with load 0.024033 by 2 LDB: Partitioning compute 1612 with load 0.027082 by 2 LDB: Partitioning compute 84 with load 0.058611 by 3 LDB: Partitioning compute 168 with load 0.086622 by 4 LDB: Partitioning compute 172 with load 0.027011 by 2 LDB: Partitioning compute 182 with load 0.036405 by 2 LDB: Partitioning compute 163 with load 0.052674 by 3 LDB: Partitioning compute 1906 with load 0.066391 by 3 LDB: Partitioning compute 1920 with load 0.025187 by 2 LDB: Partitioning compute 156 with load 0.045603 by 2 LDB: Partitioning compute 1752 with load 0.070192 by 3 LDB: Partitioning compute 118 with load 0.048954 by 3 LDB: Partitioning compute 916 with load 0.071409 by 4 LDB: Partitioning compute 930 with load 0.024261 by 2 LDB: Partitioning compute 134 with load 0.044849 by 2 LDB: Partitioning compute 1268 with load 0.066623 by 3 LDB: Partitioning compute 1282 with load 0.028937 by 2 LDB: Partitioning compute 141 with load 0.045695 by 2 LDB: Partitioning compute 1422 with load 0.076481 by 4 LDB: Partitioning compute 1436 with load 0.031147 by 2 LDB: Partitioning compute 97 with load 0.047680 by 3 LDB: Partitioning compute 454 with load 0.069739 by 3 LDB: Partitioning compute 468 with load 0.028885 by 2 LDB: Partitioning compute 135 with load 0.045752 by 2 LDB: Partitioning compute 1290 with load 0.071226 by 4 LDB: Partitioning compute 1304 with load 0.027667 by 2 LDB: Partitioning compute 86 with load 0.053780 by 3 LDB: Partitioning compute 212 with load 0.083689 by 4 LDB: Partitioning compute 216 with load 0.026007 by 2 LDB: Partitioning compute 226 with load 0.032166 by 2 LDB: Partitioning compute 147 with load 0.046535 by 2 LDB: Partitioning compute 1554 with load 0.077934 by 4 LDB: Partitioning compute 1568 with load 0.028917 by 2 LDB: Partitioning compute 140 with load 0.044282 by 2 LDB: Partitioning compute 1400 with load 0.065425 by 3 LDB: Partitioning compute 1414 with load 0.029930 by 2 LDB: Partitioning compute 155 with load 0.054270 by 3 LDB: Partitioning compute 1730 with load 0.071667 by 4 LDB: Partitioning compute 1744 with load 0.026144 by 2 LDB: Partitioning compute 132 with load 0.056838 by 3 LDB: Partitioning compute 1224 with load 0.082252 by 4 LDB: Partitioning compute 1228 with load 0.024257 by 2 LDB: Partitioning compute 1238 with load 0.034497 by 2 LDB: Partitioning compute 98 with load 0.052528 by 3 LDB: Partitioning compute 476 with load 0.072084 by 4 LDB: Partitioning compute 490 with load 0.032798 by 2 LDB: Partitioning compute 125 with load 0.048712 by 3 LDB: Partitioning compute 1070 with load 0.068881 by 3 LDB: Partitioning compute 1084 with load 0.025601 by 2 LDB: Partitioning compute 167 with load 0.051438 by 3 LDB: Partitioning compute 1994 with load 0.074592 by 4 LDB: Partitioning compute 1998 with load 0.024354 by 2 LDB: Partitioning compute 2008 with load 0.025198 by 2 LDB: Partitioning compute 146 with load 0.055256 by 3 LDB: Partitioning compute 1532 with load 0.065076 by 3 LDB: Partitioning compute 1536 with load 0.024855 by 2 LDB: Partitioning compute 1546 with load 0.031086 by 2 LDB: Partitioning compute 104 with load 0.050084 by 3 LDB: Partitioning compute 608 with load 0.081160 by 4 LDB: Partitioning compute 612 with load 0.024794 by 2 LDB: Partitioning compute 622 with load 0.029985 by 2 LDB: Partitioning compute 153 with load 0.057463 by 3 LDB: Partitioning compute 1686 with load 0.078898 by 4 LDB: Partitioning compute 1690 with load 0.026174 by 2 LDB: Partitioning compute 1700 with load 0.027763 by 2 LDB: Partitioning compute 85 with load 0.052648 by 3 LDB: Partitioning compute 190 with load 0.080516 by 4 LDB: Partitioning compute 204 with load 0.030963 by 2 LDB: Partitioning compute 133 with load 0.056395 by 3 LDB: Partitioning compute 1246 with load 0.078255 by 4 LDB: Partitioning compute 1260 with load 0.031532 by 2 LDB: Partitioning compute 160 with load 0.054732 by 3 LDB: Partitioning compute 1840 with load 0.083372 by 4 LDB: Partitioning compute 1854 with load 0.029739 by 2 LDB: Partitioning compute 161 with load 0.057731 by 3 LDB: Partitioning compute 1862 with load 0.086128 by 4 LDB: Partitioning compute 1866 with load 0.025137 by 2 LDB: Partitioning compute 1876 with load 0.026036 by 2 LDB: Partitioning compute 119 with load 0.046540 by 2 LDB: Partitioning compute 938 with load 0.068200 by 3 LDB: Partitioning compute 106 with load 0.052464 by 3 LDB: Partitioning compute 652 with load 0.076532 by 4 LDB: Partitioning compute 666 with load 0.026483 by 2 LDB: Partitioning compute 127 with load 0.054969 by 3 LDB: Partitioning compute 1114 with load 0.070624 by 3 LDB: Partitioning compute 1128 with load 0.034176 by 2 LDB: Partitioning compute 154 with load 0.051456 by 3 LDB: Partitioning compute 1708 with load 0.082871 by 4 LDB: Partitioning compute 1712 with load 0.026189 by 2 LDB: Partitioning compute 1722 with load 0.029009 by 2 LDB: Increased migratable compute count from 2352 to 2848 LDB: Largest unpartitionable compute is 0.014464 LDB: ============== END OF LOAD BALANCING =============== 2.13041 LDB: =============== DONE WITH MIGRATION ================ 2.13621 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0124637 s/step 0.072128 days/ns 3326.93 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.23558 LDB: ============== END OF LOAD BALANCING =============== 2.23572 LDB: =============== DONE WITH MIGRATION ================ 2.23667 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.63003 LDB: Largest compute 94 load 0.025576 is 10.9% of average load 0.234912 LDB: Average compute 0.008012 is 3.4% of average load 0.234912 LDB: TIME 2.63219 LOAD: AVG 0.234912 MAX 0.391693 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3326.93 MB LDB: TIME 2.64152 LOAD: AVG 0.234912 MAX 0.281467 PROXIES: TOTAL 1017 MAXPE 17 MAXPATCH 15 TorusLB MEM: 3326.93 MB LDB: ============== END OF LOAD BALANCING =============== 2.64999 LDB: =============== DONE WITH MIGRATION ================ 2.65563 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0122065 s/step 0.0706392 days/ns 3338.93 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.02918 LDB: Largest compute 1206 load 0.036346 is 12.2% of average load 0.298192 LDB: Average compute 0.010400 is 3.5% of average load 0.298192 LDB: TIME 3.03217 LOAD: AVG 0.298192 MAX 0.371302 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3362.93 MB LDB: TIME 3.0334 LOAD: AVG 0.298192 MAX 0.371302 PROXIES: TOTAL 1017 MAXPE 17 MAXPATCH 15 RefineTorusLB MEM: 3362.93 MB LDB: TIME 3.07512 LOAD: AVG 0.298192 MAX 0.314528 PROXIES: TOTAL 1152 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3362.93 MB LDB: ============== END OF LOAD BALANCING =============== 3.07886 LDB: =============== DONE WITH MIGRATION ================ 3.08239 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00937368 s/step 0.0542458 days/ns 3392.93 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.45004 LDB: Largest compute 94 load 0.037063 is 12.2% of average load 0.302787 LDB: Average compute 0.010439 is 3.4% of average load 0.302787 LDB: TIME 3.45227 LOAD: AVG 0.302787 MAX 0.34843 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3428.93 MB LDB: TIME 3.45439 LOAD: AVG 0.302787 MAX 0.34843 PROXIES: TOTAL 1152 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3428.93 MB LDB: TIME 3.4706 LOAD: AVG 0.302787 MAX 0.319369 PROXIES: TOTAL 1148 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3428.93 MB LDB: ============== END OF LOAD BALANCING =============== 3.4728 LDB: =============== DONE WITH MIGRATION ================ 3.47556 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.0090817 s/step 0.0525561 days/ns 3440.93 MB memory Info: Benchmark time: 128 CPUs 0.00848958 s/step 0.0491295 days/ns 3446.93 MB memory Info: Benchmark time: 128 CPUs 0.00843943 s/step 0.0488393 days/ns 3452.93 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, 3628.891 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, 3628.891 MB of memory in use REASSIGNING VELOCITIES AT STEP 500 TO 310 KELVIN. PRESSURE: 500 358.897 28.7014 -191.977 28.7014 -240.834 293.965 -191.977 293.965 242.779 GPRESSURE: 500 374.688 -182.094 -317.782 -56.4572 -193.206 74.5257 -185.535 238.76 330.116 PRESSAVG: 500 44.5879 52.1085 10.3241 52.1085 -31.5302 -63.0433 10.3241 -63.0433 3.61036 GPRESSAVG: 500 45.736 51.2023 11.6997 55.1887 -30.6784 -64.6043 8.72819 -61.5421 6.57188 TIMING: 500 CPU: 4.77694, 0.0094587/step Wall: 4.77694, 0.0094587/step, 0.261428 hours remaining, 3628.890625 MB of memory in use. ENERGY: 500 1806.8969 10329.2169 6837.9942 79.2790 -67930.1623 -650.2065 0.0000 0.0000 21898.6600 -27628.3217 309.5132 -49526.9817 -27428.8852 308.6212 120.2808 170.5328 309104.5754 5.5560 7.2098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.004 seconds, 3659.293 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.002 seconds, 3659.293 MB of memory in use REASSIGNING VELOCITIES AT STEP 1000 TO 310 KELVIN. PRESSURE: 1000 43.2223 -431.873 -339.617 -431.873 184.869 -26.1637 -339.617 -26.1637 -557.792 GPRESSURE: 1000 97.4703 -410.29 -198.073 -207.444 133.726 -25.262 -212.58 -319.964 -480.33 PRESSAVG: 1000 90.9725 61.5384 -27.1598 61.5384 19.2329 37.4338 -27.1598 37.4338 10.8854 GPRESSAVG: 1000 92.7567 59.2033 -28.2543 58.1123 17.6717 38.2278 -26.2591 36.7266 10.3331 TIMING: 1000 CPU: 9.04, 0.00852611/step Wall: 9.03999, 0.00852611/step, 0.234468 hours remaining, 3659.292969 MB of memory in use. ENERGY: 1000 1865.3099 10249.8765 6834.5326 84.1160 -67957.6668 -640.4473 0.0000 0.0000 21988.0369 -27576.2424 310.7764 -49564.2792 -27375.4276 308.3350 -109.9004 -83.0445 309579.8819 40.3636 40.2539 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 0.013 seconds, 3695.293 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.003 seconds, 3695.293 MB of memory in use REASSIGNING VELOCITIES AT STEP 1500 TO 310 KELVIN. PRESSURE: 1500 191.16 179.905 -218.104 179.905 -515.118 90.4486 -218.104 90.4486 338.601 GPRESSURE: 1500 211.233 117.623 -180.359 55.4268 -462.671 -105.624 -267.251 -10.3154 233.249 PRESSAVG: 1500 70.4964 34.7459 -71.0297 34.7459 17.9753 71.1201 -71.0297 71.1201 9.13433 GPRESSAVG: 1500 69.8916 33.6631 -71.6835 34.863 17.8487 71.1506 -71.9401 71.6162 9.2395 TIMING: 1500 CPU: 13.2955, 0.00851101/step Wall: 13.2955, 0.00851101/step, 0.232871 hours remaining, 3695.292969 MB of memory in use. ENERGY: 1500 1855.5669 10413.5068 6826.7064 81.6286 -67742.0465 -674.4824 0.0000 0.0000 21846.1340 -27392.9861 308.7708 -49239.1201 -27335.1870 310.0676 4.8810 -6.0629 311210.1152 32.5353 32.3266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 LDB: ============= START OF LOAD BALANCING ============== 16.7325 LDB: ============== END OF LOAD BALANCING =============== 16.7326 LDB: =============== DONE WITH MIGRATION ================ 16.7336 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17.0746 LDB: Largest compute 3067 load 0.038532 is 13.0% of average load 0.296648 LDB: Average compute 0.010149 is 3.4% of average load 0.296648 LDB: TIME 17.0769 LOAD: AVG 0.296648 MAX 0.330025 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3695.29 MB LDB: TIME 17.0795 LOAD: AVG 0.296648 MAX 0.330025 PROXIES: TOTAL 1148 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3695.29 MB LDB: TIME 17.0861 LOAD: AVG 0.296648 MAX 0.312916 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3695.29 MB LDB: ============== END OF LOAD BALANCING =============== 17.0882 LDB: =============== DONE WITH MIGRATION ================ 17.0909 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, 3725.293 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, 3725.293 MB of memory in use REASSIGNING VELOCITIES AT STEP 2000 TO 310 KELVIN. PRESSURE: 2000 140.155 249.662 284.576 249.662 -740.434 324.988 284.576 324.988 -66.762 GPRESSURE: 2000 -36.4591 143.813 318.819 186.16 -614.523 145.325 209.199 340.306 49.7574 PRESSAVG: 2000 35.8424 12.1292 48.5802 12.1292 -76.6261 27.7655 48.5802 27.7655 14.4318 GPRESSAVG: 2000 36.3179 14.5904 47.8499 12.506 -75.1813 27.7183 49.1653 27.1011 13.5184 TIMING: 2000 CPU: 17.55, 0.008509/step Wall: 17.55, 0.008509/step, 0.231634 hours remaining, 3725.292969 MB of memory in use. ENERGY: 2000 1853.2178 10425.5852 6832.0768 84.3151 -67594.0064 -797.4764 0.0000 0.0000 21936.1422 -27260.1456 310.0429 -49196.2878 -27116.7449 310.1694 -222.3471 -200.4083 309885.1150 -8.7839 -8.4483 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 0.005 seconds, 3737.293 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, 3737.293 MB of memory in use REASSIGNING VELOCITIES AT STEP 2500 TO 310 KELVIN. PRESSURE: 2500 -538.669 -73.6168 -269.028 -73.6168 -665.433 66.2225 -269.028 66.2225 -420.873 GPRESSURE: 2500 -517.23 -241.178 -148.464 116.226 -659.403 116.103 -183.115 -176.93 -428.871 PRESSAVG: 2500 -80.6062 26.6977 -16.7584 26.6977 -97.5883 -31.8747 -16.7584 -31.8747 -1.28124 GPRESSAVG: 2500 -80.0577 25.487 -16.8604 26.2195 -98.8023 -32.6462 -15.3505 -34.1971 -1.40244 TIMING: 2500 CPU: 21.8096, 0.00851914/step Wall: 21.8096, 0.00851914/step, 0.230727 hours remaining, 3737.292969 MB of memory in use. ENERGY: 2500 1916.8455 10304.9131 6873.3235 77.4438 -67769.1530 -707.3157 0.0000 0.0000 21941.0986 -27362.8441 310.1130 -49303.9427 -27241.0107 311.2258 -541.6581 -535.1682 311097.9082 -59.8253 -60.0875 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 0.012 seconds, 3749.293 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 -150.595 -91.2259 12.7102 -91.2259 -203.132 -3.38526 12.7102 -3.38526 292.391 GPRESSURE: 3000 -125.964 41.4853 -43.7091 -14.2247 -95.4391 98.6185 240.994 -74.6813 234.143 PRESSAVG: 3000 -2.21985 6.42497 30.1432 6.42497 -59.7925 -27.329 30.1432 -27.329 0.962111 GPRESSAVG: 3000 -2.17631 10.7981 31.3326 5.01272 -61.0121 -27.7667 27.3921 -26.2864 1.27812 TIMING: 3000 CPU: 26.1151, 0.00861106/step Wall: 26.1151, 0.00861106/step, 0.23202 hours remaining, 3749.292969 MB of memory in use. ENERGY: 3000 1826.9287 10336.7232 6860.4166 71.6276 -67948.0735 -626.7181 0.0000 0.0000 21849.0644 -27630.0310 308.8122 -49479.0954 -27514.2226 309.9115 -20.4454 4.2466 310975.6374 -20.3501 -20.6368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 LDB: ============= START OF LOAD BALANCING ============== 30.4289 LDB: ============== END OF LOAD BALANCING =============== 30.4291 LDB: =============== DONE WITH MIGRATION ================ 30.4309 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30.7731 LDB: Largest compute 2876 load 0.038888 is 13.1% of average load 0.296781 LDB: Average compute 0.010143 is 3.4% of average load 0.296781 LDB: TIME 30.7762 LOAD: AVG 0.296781 MAX 0.329626 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3749.29 MB LDB: TIME 30.7783 LOAD: AVG 0.296781 MAX 0.329626 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3749.29 MB LDB: TIME 30.7849 LOAD: AVG 0.296781 MAX 0.312832 PROXIES: TOTAL 1135 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3749.29 MB LDB: ============== END OF LOAD BALANCING =============== 30.7875 LDB: =============== DONE WITH MIGRATION ================ 30.7893 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, 3761.293 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 -440.406 -47.8917 113.037 -47.8917 -126.354 -110.131 113.037 -110.131 -22.1582 GPRESSURE: 3500 -249.269 57.3128 -46.1485 -9.77642 -159.348 -76.7942 0.453138 3.40169 -75.7135 PRESSAVG: 3500 -27.7663 -10.1774 51.5913 -10.1774 -48.3002 20.3321 51.5913 20.3321 -9.44516 GPRESSAVG: 3500 -29.221 -10.0691 51.4216 -11.4649 -45.942 19.5599 51.4609 20.2482 -9.80703 TIMING: 3500 CPU: 30.3929, 0.00855569/step Wall: 30.3929, 0.00855569/step, 0.22934 hours remaining, 3761.292969 MB of memory in use. ENERGY: 3500 1883.0551 10376.5780 6856.7298 77.4628 -67917.6024 -589.5624 0.0000 0.0000 21840.2444 -27473.0947 308.6875 -49313.3391 -27251.8762 308.3313 -196.3060 -161.4436 311239.9799 -28.5039 -28.3233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.004 seconds, 3767.293 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 -337.125 49.3782 319.803 49.3782 247.911 -58.2072 319.803 -58.2072 -842.14 GPRESSURE: 4000 -256.992 108.142 288.736 -50.796 311.884 -39.3448 263.734 99.7542 -866.773 PRESSAVG: 4000 0.447702 22.9697 -42.9685 22.9697 6.29232 40.8112 -42.9685 40.8112 8.83869 GPRESSAVG: 4000 1.44386 23.6947 -41.3798 23.451 5.65759 39.2331 -42.2713 38.9107 8.57827 TIMING: 4000 CPU: 34.6465, 0.00850705/step Wall: 34.6465, 0.00850706/step, 0.226855 hours remaining, 3767.292969 MB of memory in use. ENERGY: 4000 1955.4615 10479.7393 6835.8375 77.0048 -67797.5200 -743.1082 0.0000 0.0000 22080.1274 -27112.4576 312.0780 -49192.5851 -26790.1972 310.1882 -310.4514 -270.6269 310373.0450 5.1929 5.2266 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 0.007 seconds, 3767.293 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 -303.011 415.775 31.0174 415.775 -391.207 82.4558 31.0174 82.4558 -1062.88 GPRESSURE: 4500 -200.493 336.586 -31.2645 284.73 -495.905 -1.0729 47.0708 150.138 -1009.03 PRESSAVG: 4500 46.2207 -26.534 3.31471 -26.534 -15.4298 -11.3712 3.31471 -11.3712 -18.4525 GPRESSAVG: 4500 45.3416 -25.8498 3.60135 -26.6318 -15.1432 -8.75302 1.87467 -10.7409 -17.6198 TIMING: 4500 CPU: 38.9229, 0.00855294/step Wall: 38.9229, 0.00855294/step, 0.226891 hours remaining, 3767.292969 MB of memory in use. ENERGY: 4500 1918.9600 10350.5127 6913.6315 82.7809 -67744.9354 -792.1035 0.0000 0.0000 21920.7608 -27350.3930 309.8255 -49271.1538 -27198.5498 310.7233 -585.6979 -568.4770 310226.5178 4.1128 4.1928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 LDB: ============= START OF LOAD BALANCING ============== 44.0854 LDB: ============== END OF LOAD BALANCING =============== 44.0855 LDB: =============== DONE WITH MIGRATION ================ 44.0871 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44.4283 LDB: Largest compute 2876 load 0.038804 is 13.0% of average load 0.298572 LDB: Average compute 0.010214 is 3.4% of average load 0.298572 LDB: TIME 44.4315 LOAD: AVG 0.298572 MAX 0.327035 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3767.29 MB LDB: TIME 44.4333 LOAD: AVG 0.298572 MAX 0.327035 PROXIES: TOTAL 1135 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3767.29 MB LDB: TIME 44.4382 LOAD: AVG 0.298572 MAX 0.314769 PROXIES: TOTAL 1135 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3767.29 MB LDB: ============== END OF LOAD BALANCING =============== 44.4403 LDB: =============== DONE WITH MIGRATION ================ 44.4432 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.004 seconds, 3773.293 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 506.957 -254.686 -218.407 -254.686 91.1109 11.1262 -218.407 11.1262 452.441 GPRESSURE: 5000 400.599 -177.859 -202.37 -195.891 94.4205 70.8504 -145.025 -4.49306 643.091 PRESSAVG: 5000 62.0156 12.8962 -60.511 12.8962 35.3382 -10.6205 -60.511 -10.6205 -10.0161 GPRESSAVG: 5000 62.1619 14.4703 -60.46 13.1748 33.3386 -11.6289 -61.8025 -11.3651 -10.951 TIMING: 5000 CPU: 43.2093, 0.0085727/step Wall: 43.2093, 0.0085727/step, 0.226224 hours remaining, 3773.292969 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 1858.3801 10336.7801 6870.7426 90.7004 -67909.1585 -512.4332 0.0000 0.0000 21972.7698 -27292.2187 310.5606 -49264.9885 -27085.3281 310.5185 350.1696 379.3703 310239.6445 29.1126 28.1832 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 185.848 113.642 106.731 113.642 63.2955 249.926 106.731 249.926 -460.511 GPRESSURE: 5500 251.321 262.665 65.7498 165.93 55.3233 235.409 38.2371 215.97 -315.334 PRESSAVG: 5500 48.0905 29.3357 7.64118 29.3357 -35.0915 -3.64839 7.64118 -3.64839 -13.1374 GPRESSAVG: 5500 47.0679 29.4089 6.83128 30.7304 -34.7348 -3.04845 7.97607 -1.69977 -12.322 TIMING: 5500 CPU: 47.4712, 0.00852373/step Wall: 47.4712, 0.00852373/step, 0.223748 hours remaining, 3773.292969 MB of memory in use. ENERGY: 5500 1870.3482 10294.7477 6874.5020 72.3185 -67847.5241 -630.0377 0.0000 0.0000 21988.8412 -27376.8043 310.7878 -49365.6455 -27125.3907 308.3093 -70.4557 -2.8964 310792.5413 -0.0461 0.0037 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 70.7353 644.177 -593.275 644.177 -299.251 217.182 -593.275 217.182 -329.887 GPRESSURE: 6000 206.557 619.53 -434.457 550.913 -302.805 194.609 -700.001 182.671 -462.087 PRESSAVG: 6000 17.3847 -11.1428 -20.8319 -11.1428 -102.732 -23.4526 -20.8319 -23.4526 9.60046 GPRESSAVG: 6000 18.4308 -12.4019 -19.2541 -11.3939 -102.403 -22.6625 -23.078 -20.7743 9.7261 TIMING: 6000 CPU: 51.8471, 0.00875193/step Wall: 51.8471, 0.00875193/step, 0.228523 hours remaining, 3773.292969 MB of memory in use. ENERGY: 6000 1839.7442 10433.9827 6902.3809 82.3851 -67839.6530 -621.1429 0.0000 0.0000 21733.3460 -27468.9570 307.1766 -49202.3030 -27376.1256 309.6078 -186.1344 -186.1116 310044.3329 -25.2489 -24.7486 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 -437.359 -137.137 -297.623 -137.137 -721.649 -88.0352 -297.623 -88.0352 72.986 GPRESSURE: 6500 -388.271 -30.0329 -451.48 -62.0917 -684.74 -80.709 -101.397 -11.1771 22.3541 PRESSAVG: 6500 -107.047 -18.3147 49.6843 -18.3147 -54.7718 -11.2524 49.6843 -11.2524 6.44674 GPRESSAVG: 6500 -105.734 -17.063 48.3556 -18.1978 -55.9246 -9.34965 52.485 -7.60916 5.73353 TIMING: 6500 CPU: 56.1656, 0.00863703/step Wall: 56.1656, 0.00863703/step, 0.224323 hours remaining, 3779.292969 MB of memory in use. ENERGY: 6500 1865.5430 10399.0687 6892.9425 87.7775 -67593.3927 -709.5171 0.0000 0.0000 21882.2806 -27175.2976 309.2817 -49057.5781 -27005.8403 309.6361 -362.0073 -350.2191 310820.1941 -51.7908 -51.9750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 LDB: ============= START OF LOAD BALANCING ============== 57.9255 LDB: ============== END OF LOAD BALANCING =============== 57.9264 LDB: =============== DONE WITH MIGRATION ================ 57.9274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58.2716 LDB: Largest compute 1532 load 0.038337 is 12.8% of average load 0.298565 LDB: Average compute 0.010190 is 3.4% of average load 0.298565 LDB: TIME 58.2747 LOAD: AVG 0.298565 MAX 0.32652 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3779.29 MB LDB: TIME 58.2762 LOAD: AVG 0.298565 MAX 0.32652 PROXIES: TOTAL 1135 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3779.29 MB LDB: TIME 58.2833 LOAD: AVG 0.298565 MAX 0.314962 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3779.29 MB LDB: ============== END OF LOAD BALANCING =============== 58.2853 LDB: =============== DONE WITH MIGRATION ================ 58.2879 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 -370.287 -231.439 -134.263 -231.439 -105.853 -233.851 -134.263 -233.851 -742.997 GPRESSURE: 7000 -370.136 -72.8429 -173.562 -48.1126 -80.0221 -163.888 -100.13 -438.423 -642.399 PRESSAVG: 7000 -69.0968 41.5344 0.0958585 41.5344 -21.2514 -64.3721 0.0958584 -64.3721 -4.34409 GPRESSAVG: 7000 -69.2997 41.8021 0.987713 42.205 -21.0784 -63.7738 0.46791 -64.7041 -4.82461 TIMING: 7000 CPU: 60.4504, 0.00856943/step Wall: 60.4503, 0.00856943/step, 0.221377 hours remaining, 3779.292969 MB of memory in use. ENERGY: 7000 1936.1323 10314.3001 6842.2741 86.2873 -67541.9279 -658.2779 0.0000 0.0000 22135.0637 -26886.1483 312.8545 -49021.2120 -26470.8850 310.4217 -406.3790 -364.1859 311062.8997 -31.5641 -31.7342 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 -613.808 -313.535 -157.74 -313.535 -124.819 -140.772 -157.74 -140.772 -187.853 GPRESSURE: 7500 -497.726 -114.935 -50.0842 -323.884 -191.096 -271.023 -190.795 10.0308 -218.243 PRESSAVG: 7500 24.2803 -17.5764 19.0479 -17.5764 25.0753 -31.4972 19.0479 -31.4972 9.90746 GPRESSAVG: 7500 25.9437 -17.9247 18.1838 -16.2237 25.4912 -32.2216 19.8441 -30.5608 9.27431 TIMING: 7500 CPU: 64.6905, 0.00848029/step Wall: 64.6905, 0.00848029/step, 0.217896 hours remaining, 3785.292969 MB of memory in use. ENERGY: 7500 1898.1086 10265.7605 6889.4722 85.0249 -67620.5095 -798.0828 0.0000 0.0000 21784.3667 -27495.8594 307.8978 -49280.2261 -27463.7878 312.3345 -308.8268 -302.3553 310767.4128 19.7544 20.2364 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 -541.24 -277.561 -145.332 -277.561 -79.1088 -189.884 -145.332 -189.884 -313.025 GPRESSURE: 8000 -461.088 -418.057 -27.688 -223.906 -199.736 -103.166 -67.5174 -86.2394 -275.741 PRESSAVG: 8000 -26.961 -13.78 -26.7371 -13.78 -76.3693 -19.0377 -26.7371 -19.0377 -3.67139 GPRESSAVG: 8000 -24.8383 -15.7988 -25.8395 -14.7999 -75.6569 -17.3659 -27.0322 -23.6199 -5.07986 TIMING: 8000 CPU: 68.9663, 0.00855159/step Wall: 68.9663, 0.00855159/step, 0.218541 hours remaining, 3785.292969 MB of memory in use. ENERGY: 8000 1904.2357 10341.8400 6899.4876 69.0157 -67638.2742 -838.7775 0.0000 0.0000 21932.9737 -27329.4990 309.9982 -49262.4727 -27212.9478 309.7168 -311.1247 -312.1884 310621.2088 -35.6672 -35.1917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 LDB: ============= START OF LOAD BALANCING ============== 71.5876 LDB: ============== END OF LOAD BALANCING =============== 71.5877 LDB: =============== DONE WITH MIGRATION ================ 71.5886 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71.932 LDB: Largest compute 820 load 0.039136 is 13.1% of average load 0.298672 LDB: Average compute 0.010210 is 3.4% of average load 0.298672 LDB: TIME 71.9351 LOAD: AVG 0.298672 MAX 0.333532 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3785.29 MB LDB: TIME 71.9369 LOAD: AVG 0.298672 MAX 0.333532 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 17 RefineTorusLB MEM: 3785.29 MB LDB: TIME 71.9412 LOAD: AVG 0.298672 MAX 0.315066 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3785.29 MB LDB: ============== END OF LOAD BALANCING =============== 71.9441 LDB: =============== DONE WITH MIGRATION ================ 71.9467 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 42.3496 -111.561 152.405 -111.561 138.19 30.6179 152.405 30.6179 126.337 GPRESSURE: 8500 -95.6381 -168.952 240.068 -81.1081 190.477 -55.5914 155.63 90.334 334.888 PRESSAVG: 8500 24.1725 -10.2229 -34.4368 -10.2229 -81.192 -38.9468 -34.4368 -38.9468 -5.21239 GPRESSAVG: 8500 26.4371 -12.3827 -35.8406 -10.835 -81.6783 -39.6303 -35.8425 -39.5826 -5.2202 TIMING: 8500 CPU: 73.2583, 0.00858397/step Wall: 73.2583, 0.00858397/step, 0.218176 hours remaining, 3785.292969 MB of memory in use. ENERGY: 8500 1867.2272 10312.0479 6820.0338 78.1579 -67651.0483 -703.5584 0.0000 0.0000 22157.6887 -27119.4512 313.1743 -49277.1399 -26860.0838 310.3104 102.2921 143.2423 309222.1662 -20.7440 -20.1538 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 -651.846 240.901 -37.1217 240.901 -735.803 -142.764 -37.1217 -142.764 -317.978 GPRESSURE: 9000 -571.754 92.0584 -45.5326 208.667 -735.405 -34.3967 101.147 -101.354 -302.307 PRESSAVG: 9000 50.6163 91.5308 -31.2765 91.5308 22.8238 40.8231 -31.2765 40.8231 10.251 GPRESSAVG: 9000 50.7764 91.8982 -29.1349 91.7688 22.3518 40.9654 -32.8742 42.3973 10.4691 TIMING: 9000 CPU: 77.5271, 0.00853763/step Wall: 77.5271, 0.00853763/step, 0.215812 hours remaining, 3791.292969 MB of memory in use. ENERGY: 9000 1917.5571 10300.8000 6832.5519 82.5306 -67903.8041 -581.5628 0.0000 0.0000 21874.9086 -27477.0187 309.1775 -49351.9273 -27389.1235 311.0281 -568.5426 -536.4888 309745.1136 27.8970 27.8658 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 -315.314 187.594 -8.23921 187.594 -488.307 142.946 -8.23921 142.946 -358.025 GPRESSURE: 9500 -257.708 211.047 93.0859 -52.8784 -553.194 123.88 63.2715 72.9579 -432.514 PRESSAVG: 9500 117.436 -14.9101 -26.5451 -14.9101 77.7449 17.1731 -26.5451 17.1731 -2.06683 GPRESSAVG: 9500 116.473 -16.3013 -27.7045 -15.9324 76.0435 18.2986 -24.9868 16.8655 -1.80116 TIMING: 9500 CPU: 81.8409, 0.00862767/step Wall: 81.8409, 0.00862767/step, 0.21689 hours remaining, 3791.292969 MB of memory in use. ENERGY: 9500 1834.6575 10385.1349 6882.0309 76.2377 -67965.6554 -785.5614 0.0000 0.0000 22067.9497 -27505.2060 311.9059 -49573.1557 -27311.7139 309.6975 -387.2158 -414.4720 308763.3456 64.3715 63.5719 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 LDB: ============= START OF LOAD BALANCING ============== 85.3149 LDB: ============== END OF LOAD BALANCING =============== 85.315 LDB: =============== DONE WITH MIGRATION ================ 85.316 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 85.6592 LDB: Largest compute 1106 load 0.042333 is 14.1% of average load 0.299885 LDB: Average compute 0.010267 is 3.4% of average load 0.299885 LDB: TIME 85.6615 LOAD: AVG 0.299885 MAX 0.332927 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.29 MB LDB: TIME 85.6639 LOAD: AVG 0.299885 MAX 0.332927 PROXIES: TOTAL 1128 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3791.29 MB LDB: TIME 85.6689 LOAD: AVG 0.299885 MAX 0.315906 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3791.29 MB LDB: ============== END OF LOAD BALANCING =============== 85.6714 LDB: =============== DONE WITH MIGRATION ================ 85.6746 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 -335.182 -250.306 -269.277 -250.306 -831.436 194.074 -269.277 194.074 -689.747 GPRESSURE: 10000 -429.504 -286.825 -236.434 49.1202 -824.736 123.023 -341.683 279.26 -529.188 PRESSAVG: 10000 58.6729 27.3607 22.0399 27.3607 -60.2934 41.3719 22.0399 41.3719 5.82226 GPRESSAVG: 10000 56.2548 28.8862 23.0436 28.3433 -60.0832 41.1271 22.039 39.2921 6.6642 TIMING: 10000 CPU: 86.1299, 0.00857791/step Wall: 86.1299, 0.00857791/step, 0.214448 hours remaining, 3791.292969 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 1932.2994 10369.9189 6847.2718 105.9777 -67754.6466 -951.3917 0.0000 0.0000 22068.9638 -27381.6066 311.9202 -49450.5704 -27104.8587 308.7495 -618.7883 -594.4761 309369.4329 1.4006 0.9453 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 100.712 -149.258 250.991 -149.258 -493.753 129.231 250.991 129.231 -244.195 GPRESSURE: 10500 150.726 -103.244 241.055 -209.561 -305.3 -28.1444 191.377 289.027 -399.354 PRESSAVG: 10500 14.4855 -2.76024 -22.5226 -2.76024 18.9599 56.9322 -22.5226 56.9322 -3.14264 GPRESSAVG: 10500 14.7842 -1.51853 -23.6856 -4.6584 19.6263 57.3868 -20.441 57.3277 -4.27208 TIMING: 10500 CPU: 90.3612, 0.00846262/step Wall: 90.3612, 0.00846262/step, 0.21039 hours remaining, 3791.292969 MB of memory in use. ENERGY: 10500 1801.8099 10379.8623 6915.9022 81.3074 -67837.2087 -641.5047 0.0000 0.0000 22073.4053 -27226.4263 311.9830 -49299.8315 -27088.5830 310.2769 -212.4120 -184.6427 309551.1378 10.1009 10.0461 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 -71.1179 30.6446 -257.068 30.6446 260.208 -172.11 -257.068 -172.11 384.137 GPRESSURE: 11000 -16.2033 -47.1271 -207.019 -54.439 400.686 99.5556 -417.77 -183.794 301.581 PRESSAVG: 11000 76.2809 11.901 -19.4344 11.901 129.406 -16.509 -19.4344 -16.509 4.42324 GPRESSAVG: 11000 77.1067 12.9419 -17.8571 13.3622 130.195 -17.5965 -19.6431 -13.6981 3.182 TIMING: 11000 CPU: 94.6539, 0.00858544/step Wall: 94.6539, 0.00858544/step, 0.212251 hours remaining, 3791.292969 MB of memory in use. ENERGY: 11000 1864.2019 10401.5147 6871.3854 83.9239 -67758.9761 -709.6963 0.0000 0.0000 22115.3659 -27132.2806 312.5761 -49247.6465 -26917.1782 311.4699 191.0756 228.6878 308726.3567 70.0368 70.1613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 LDB: ============= START OF LOAD BALANCING ============== 98.9642 LDB: ============== END OF LOAD BALANCING =============== 98.9643 LDB: =============== DONE WITH MIGRATION ================ 98.9653 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 99.3085 LDB: Largest compute 1106 load 0.040387 is 13.5% of average load 0.298410 LDB: Average compute 0.010257 is 3.4% of average load 0.298410 LDB: TIME 99.3118 LOAD: AVG 0.29841 MAX 0.330684 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3791.29 MB LDB: TIME 99.3134 LOAD: AVG 0.29841 MAX 0.330684 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3791.29 MB LDB: TIME 99.3183 LOAD: AVG 0.29841 MAX 0.314799 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3791.29 MB LDB: ============== END OF LOAD BALANCING =============== 99.3204 LDB: =============== DONE WITH MIGRATION ================ 99.3233 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 541.461 -88.2974 166.881 -88.2974 -154.249 -233.542 166.881 -233.542 152.871 GPRESSURE: 11500 462.503 -197.727 175.649 -234.705 -86.0199 -272.931 16.9074 -307.32 238.874 PRESSAVG: 11500 58.5357 -45.8088 8.55736 -45.8088 66.4649 -49.6756 8.55736 -49.6756 5.84068 GPRESSAVG: 11500 60.3653 -45.484 8.89193 -46.7019 66.7065 -49.813 10.3997 -49.2756 3.85875 TIMING: 11500 CPU: 98.925, 0.00854214/step Wall: 98.925, 0.00854214/step, 0.209994 hours remaining, 3797.292969 MB of memory in use. ENERGY: 11500 1822.5104 10242.9189 6906.6781 78.4491 -67784.1167 -565.2138 0.0000 0.0000 21774.7271 -27524.0468 307.7615 -49298.7739 -27412.9578 310.7100 180.0276 205.1190 310053.2495 43.6137 43.6435 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 -170.602 80.4457 -224.525 80.4457 -643.252 36.0506 -224.525 36.0506 -248.519 GPRESSURE: 12000 -15.8355 -158.47 -48.2237 151.867 -690.444 -38.9568 -192.624 8.46542 -309.015 PRESSAVG: 12000 90.6864 -28.0542 18.8008 -28.0542 98.5718 35.5826 18.8008 35.5826 -5.59012 GPRESSAVG: 12000 90.6377 -28.2898 20.1302 -27.4939 97.2864 35.1297 19.3619 37.8229 -5.56608 TIMING: 12000 CPU: 103.147, 0.00844332/step Wall: 103.147, 0.00844332/step, 0.206392 hours remaining, 3797.292969 MB of memory in use. ENERGY: 12000 1920.2659 10282.3911 6870.0013 90.6650 -67688.4302 -832.0840 0.0000 0.0000 21905.4549 -27451.7360 309.6092 -49357.1910 -27272.6820 309.2333 -354.1242 -338.4316 310277.6984 61.2227 60.7860 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 -598.895 73.7798 19.3078 73.7798 -47.4732 351.057 19.3078 351.057 356.432 GPRESSURE: 12500 -555.289 54.4444 190.938 0.783226 -141.131 308.113 321.829 294.305 373.106 PRESSAVG: 12500 38.185 -28.1363 26.2782 -28.1363 50 4.23697 26.2782 4.23697 -1.9766 GPRESSAVG: 12500 37.0373 -26.6781 27.5694 -28.5229 51.8852 4.40906 26.5858 2.91587 -1.50345 TIMING: 12500 CPU: 107.426, 0.00855887/step Wall: 107.426, 0.00855887/step, 0.208028 hours remaining, 3797.292969 MB of memory in use. ENERGY: 12500 1832.1371 10365.6120 6803.7616 88.3794 -67613.5481 -743.5211 0.0000 0.0000 22043.0124 -27224.1666 311.5534 -49267.1790 -26935.3563 309.5483 -96.6453 -107.7712 309807.8630 28.7361 29.1397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 LDB: ============= START OF LOAD BALANCING ============== 112.597 LDB: ============== END OF LOAD BALANCING =============== 112.597 LDB: =============== DONE WITH MIGRATION ================ 112.599 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 112.935 LDB: Largest compute 952 load 0.039466 is 13.2% of average load 0.298658 LDB: Average compute 0.010227 is 3.4% of average load 0.298658 LDB: TIME 112.937 LOAD: AVG 0.298658 MAX 0.329668 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3797.29 MB LDB: TIME 112.94 LOAD: AVG 0.298658 MAX 0.329668 PROXIES: TOTAL 1125 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3797.29 MB LDB: TIME 112.943 LOAD: AVG 0.298658 MAX 0.315052 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3797.29 MB LDB: ============== END OF LOAD BALANCING =============== 112.945 LDB: =============== DONE WITH MIGRATION ================ 112.947 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 -4.3432 -4.77873 -36.9935 -4.77873 -43.991 -142.752 -36.9935 -142.752 -224.91 GPRESSURE: 13000 -55.421 -52.9817 56.2549 -248.27 -17.4792 -106.733 -87.223 -159.824 -148.623 PRESSAVG: 13000 22.7476 -10.3606 -58.1653 -10.3606 -44.1068 16.0232 -58.1653 16.0232 -0.391374 GPRESSAVG: 13000 21.7115 -8.64752 -58.24 -11.2815 -42.5242 14.548 -60.1109 15.0703 -1.14494 TIMING: 13000 CPU: 111.71, 0.0085671/step Wall: 111.71, 0.0085671/step, 0.207038 hours remaining, 3797.292969 MB of memory in use. ENERGY: 13000 1895.5687 10348.3675 6834.5096 78.8429 -67638.6767 -719.3301 0.0000 0.0000 21939.9487 -27260.7694 310.0967 -49200.7181 -27154.9685 311.2573 -91.0814 -73.8412 309218.5272 -7.2502 -7.3192 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 633.451 38.7957 47.2079 38.7957 -44.9617 -239.341 47.2079 -239.341 470.361 GPRESSURE: 13500 510.358 -192.077 -107.194 14.8098 -42.0328 -191.805 10.2199 -146.1 613.225 PRESSAVG: 13500 84.8705 27.9129 18.4487 27.9129 130.36 -56.5102 18.4487 -56.5102 24.982 GPRESSAVG: 13500 86.3317 30.5536 21.1414 27.9342 131.031 -58.757 19.1079 -55.7307 27.2735 TIMING: 13500 CPU: 115.95, 0.00848125/step Wall: 115.95, 0.00848125/step, 0.203785 hours remaining, 3809.292969 MB of memory in use. ENERGY: 13500 1846.5083 10212.9062 6836.7846 77.2877 -67916.3313 -495.3042 0.0000 0.0000 21741.7968 -27696.3519 307.2961 -49438.1487 -27684.3930 310.1730 352.9504 360.5168 309317.8133 80.0709 81.5454 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 354.463 47.0177 138.312 47.0177 -254.105 87.5012 138.312 87.5012 60.3893 GPRESSURE: 14000 369.581 20.947 145.364 0.623885 -243.031 97.9887 -22.8477 177.31 24.3205 PRESSAVG: 14000 35.2011 30.1484 0.381889 30.1484 99.5045 -33.7644 0.381889 -33.7644 1.88695 GPRESSAVG: 14000 36.2935 29.7377 0.680986 31.0974 98.5681 -36.1389 1.4127 -33.6156 1.46405 TIMING: 14000 CPU: 120.206, 0.00851123/step Wall: 120.206, 0.00851123/step, 0.203324 hours remaining, 3809.292969 MB of memory in use. ENERGY: 14000 1850.5103 10283.2616 6815.8577 88.9255 -68003.4464 -604.0900 0.0000 0.0000 21731.0902 -27837.8911 307.1448 -49568.9812 -27775.2691 308.4911 53.5825 50.2903 309662.6124 45.5308 45.4419 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 91.5272 72.0898 38.6487 72.0898 -257.282 156.814 38.6487 156.814 51.1144 GPRESSURE: 14500 27.3086 116.891 124.637 89.0558 -247.007 253.78 218.424 364.838 85.0522 PRESSAVG: 14500 -29.6514 46.2262 12.2187 46.2262 18.152 -36.845 12.2187 -36.845 -0.0975354 GPRESSAVG: 14500 -30.7381 46.9532 9.16445 43.7486 16.3376 -37.3604 12.5108 -35.5401 -0.963521 TIMING: 14500 CPU: 124.427, 0.00844293/step Wall: 124.427, 0.00844293/step, 0.20052 hours remaining, 3815.292969 MB of memory in use. ENERGY: 14500 1879.6692 10266.3622 6871.4753 73.9233 -67969.0546 -639.0762 0.0000 0.0000 21994.7045 -27521.9963 310.8707 -49516.7008 -27246.1476 307.4143 -38.2134 -44.8822 309085.0447 -3.8656 -5.1214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 LDB: ============= START OF LOAD BALANCING ============== 126.186 LDB: ============== END OF LOAD BALANCING =============== 126.186 LDB: =============== DONE WITH MIGRATION ================ 126.187 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 126.526 LDB: Largest compute 2893 load 0.038854 is 13.0% of average load 0.299337 LDB: Average compute 0.010245 is 3.4% of average load 0.299337 LDB: TIME 126.529 LOAD: AVG 0.299337 MAX 0.328321 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.29 MB LDB: TIME 126.531 LOAD: AVG 0.299337 MAX 0.328321 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3815.29 MB LDB: TIME 126.534 LOAD: AVG 0.299337 MAX 0.315632 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3815.29 MB LDB: ============== END OF LOAD BALANCING =============== 126.536 LDB: =============== DONE WITH MIGRATION ================ 126.539 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 -612.609 -35.9803 -271.756 -35.9803 -395.642 -272.28 -271.756 -272.28 -386.638 GPRESSURE: 15000 -474.277 -85.8403 -432.884 -273.453 -438.307 -371.678 -138.121 -208.627 -377.901 PRESSAVG: 15000 60.2793 2.20228 -10.4582 2.20228 82.2422 -46.7373 -10.4582 -46.7373 -10.371 GPRESSAVG: 15000 58.5179 3.04228 -11.0739 4.24171 80.6511 -45.3506 -11.4722 -45.9501 -9.49159 TIMING: 15000 CPU: 128.718, 0.00858119/step Wall: 128.718, 0.00858119/step, 0.202611 hours remaining, 3815.292969 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 1886.1681 10379.3108 6860.2577 82.8487 -67538.4307 -748.7077 0.0000 0.0000 22050.4741 -27028.0789 311.6589 -49078.5530 -26747.0582 310.4369 -464.9634 -430.1614 310656.6757 44.0501 43.2258 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 -512.157 -204.978 228.727 -204.978 -71.1506 231.143 228.727 231.143 221.599 GPRESSURE: 15500 -394.922 -206.777 169.505 -291.044 -7.19067 374.028 155.654 468.636 89.4816 PRESSAVG: 15500 110.69 52.9629 2.34209 52.9629 77.0521 35.951 2.34209 35.951 3.11549 GPRESSAVG: 15500 111.133 53.5215 0.374454 52.7736 77.8822 38.7248 3.42478 36.5103 4.1797 TIMING: 15500 CPU: 133.078, 0.00872042/step Wall: 133.078, 0.00872042/step, 0.204688 hours remaining, 3815.292969 MB of memory in use. ENERGY: 15500 1915.6160 10439.4017 6872.6647 83.4270 -67852.5625 -543.4135 0.0000 0.0000 22044.1931 -27040.6735 311.5701 -49084.8666 -26900.0459 311.3490 -120.5696 -104.2102 310176.2099 63.6192 64.3983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 16000 TO 310 KELVIN. PRESSURE: 16000 326.692 -33.8639 -54.6992 -33.8639 110.229 80.8466 -54.6992 80.8466 125.277 GPRESSURE: 16000 311.885 -12.0991 7.33623 3.31961 150.342 34.2275 -132.795 144.893 171.463 PRESSAVG: 16000 122.114 -42.051 -44.2289 -42.051 74.9629 61.2608 -44.2289 61.2608 -0.138268 GPRESSAVG: 16000 121.525 -42.8088 -45.1751 -41.469 70.8829 62.1933 -44.852 61.762 1.47694 TIMING: 16000 CPU: 137.358, 0.00855942/step Wall: 137.358, 0.00855942/step, 0.19972 hours remaining, 3815.292969 MB of memory in use. ENERGY: 16000 1884.0418 10302.2897 6830.7853 88.9004 -67375.5428 -860.4779 0.0000 0.0000 21915.1700 -27214.8336 309.7465 -49130.0036 -27071.4603 311.9959 187.3992 211.2300 310178.6917 65.6462 64.6282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 LDB: ============= START OF LOAD BALANCING ============== 139.963 LDB: ============== END OF LOAD BALANCING =============== 139.963 LDB: =============== DONE WITH MIGRATION ================ 139.964 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 140.301 LDB: Largest compute 135 load 0.039456 is 13.2% of average load 0.297923 LDB: Average compute 0.010207 is 3.4% of average load 0.297923 LDB: TIME 140.304 LOAD: AVG 0.297923 MAX 0.331275 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.29 MB LDB: TIME 140.307 LOAD: AVG 0.297923 MAX 0.331275 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3815.29 MB LDB: TIME 140.311 LOAD: AVG 0.297923 MAX 0.31424 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3815.29 MB LDB: ============== END OF LOAD BALANCING =============== 140.314 LDB: =============== DONE WITH MIGRATION ================ 140.316 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 -562.394 234.364 -261.151 234.364 -405.017 45.6707 -261.151 45.6707 58.5681 GPRESSURE: 16500 -360.935 219.302 -278.988 217.103 -396.609 -72.5217 -291.615 13.4487 -180.997 PRESSAVG: 16500 91.4854 1.33331 34.2817 1.33331 -130.583 60.9234 34.2817 60.9234 7.74303 GPRESSAVG: 16500 91.2038 0.0328064 31.9828 2.55783 -130.021 59.2648 34.8627 61.9432 7.40432 TIMING: 16500 CPU: 141.622, 0.00852861/step Wall: 141.622, 0.00852861/step, 0.197816 hours remaining, 3815.292969 MB of memory in use. ENERGY: 16500 1863.3955 10441.3188 6823.9845 105.3000 -67777.0489 -911.2885 0.0000 0.0000 21869.7517 -27584.5871 309.1046 -49454.3387 -27490.5983 310.5134 -302.9475 -312.8471 310046.7673 -10.4517 -10.4708 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 -88.4932 -116.351 500.231 -116.351 -162.757 -240.475 500.231 -240.475 -346.057 GPRESSURE: 17000 59.8733 90.2903 381.04 -101.758 -149.665 -273.469 568.354 -178.976 -435.262 PRESSAVG: 17000 57.9063 -4.79067 49.3893 -4.79067 -70.3107 22.0677 49.3893 22.0677 -1.62828 GPRESSAVG: 17000 56.801 -4.91636 50.7925 -3.9761 -67.6455 21.2697 47.4436 21.6266 -1.17792 TIMING: 17000 CPU: 145.904, 0.00856381/step Wall: 145.904, 0.00856381/step, 0.197443 hours remaining, 3815.292969 MB of memory in use. ENERGY: 17000 1862.8269 10339.3188 6854.0611 79.6995 -67956.9931 -720.9305 0.0000 0.0000 21983.3095 -27558.7079 310.7096 -49542.0174 -27325.0902 309.3369 -199.1024 -175.0179 310096.4918 -4.6776 -4.0075 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 401.322 137.336 -37.7118 137.336 -55.2396 -194.586 -37.7118 -194.586 -94.5377 GPRESSURE: 17500 471.632 175.011 -82.4082 90.3414 -110.87 -80.306 246.994 -122.696 -182.603 PRESSAVG: 17500 139.583 -41.5942 39.6868 -41.5942 56.4124 6.95106 39.6868 6.95106 -1.4864 GPRESSAVG: 17500 139.576 -42.9535 38.3919 -40.0045 53.8399 6.31802 39.9061 7.90481 0.725306 TIMING: 17500 CPU: 150.169, 0.00853003/step Wall: 150.169, 0.00853003/step, 0.19548 hours remaining, 3815.292969 MB of memory in use. ENERGY: 17500 1852.6181 10346.9896 6879.9557 94.4694 -67845.2332 -724.6346 0.0000 0.0000 21999.6925 -27396.1424 310.9412 -49395.8349 -27144.2530 309.1338 83.8484 59.3861 310102.8612 64.8364 64.7136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 LDB: ============= START OF LOAD BALANCING ============== 153.638 LDB: ============== END OF LOAD BALANCING =============== 153.639 LDB: =============== DONE WITH MIGRATION ================ 153.639 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 153.987 LDB: Largest compute 94 load 0.042557 is 14.3% of average load 0.298421 LDB: Average compute 0.010212 is 3.4% of average load 0.298421 LDB: TIME 153.99 LOAD: AVG 0.298421 MAX 0.337738 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3815.29 MB LDB: TIME 153.992 LOAD: AVG 0.298421 MAX 0.337738 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3815.29 MB LDB: TIME 153.997 LOAD: AVG 0.298421 MAX 0.314641 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3815.29 MB LDB: ============== END OF LOAD BALANCING =============== 153.999 LDB: =============== DONE WITH MIGRATION ================ 154.001 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 346.971 91.9605 308.906 91.9605 255.012 -308.494 308.906 -308.494 577.3 GPRESSURE: 18000 442.2 110.296 127.929 -62.8572 265.162 -260.544 263.186 -566.08 544.558 PRESSAVG: 18000 74.4338 -78.5679 14.1964 -78.5679 9.2854 17.667 14.1964 17.667 -17.8201 GPRESSAVG: 18000 74.5679 -78.5402 16.1991 -79.6771 8.34726 17.0318 12.578 17.8661 -17.1408 TIMING: 18000 CPU: 154.438, 0.00853754/step Wall: 154.438, 0.00853754/step, 0.194466 hours remaining, 3821.292969 MB of memory in use. ENERGY: 18000 1883.5828 10460.5084 6842.9806 91.7109 -68118.2038 -377.0290 0.0000 0.0000 21770.1248 -27446.3253 307.6965 -49216.4501 -27247.1402 309.2434 393.0943 417.3067 311053.6214 21.9664 21.9248 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 457.459 184.129 -497.905 184.129 -150.408 250.999 -497.905 250.999 416.008 GPRESSURE: 18500 442.743 268.991 -513.143 203.126 -195.264 337.642 -370.848 17.8459 514.541 PRESSAVG: 18500 36.5696 10.34 10.7143 10.34 41.9365 -19.8516 10.7143 -19.8516 8.60917 GPRESSAVG: 18500 36.6525 9.49595 12.6366 11.3655 41.9471 -19.9982 10.4885 -18.0384 9.06801 TIMING: 18500 CPU: 158.663, 0.00845128/step Wall: 158.663, 0.00845128/step, 0.191328 hours remaining, 3821.292969 MB of memory in use. ENERGY: 18500 1869.0138 10212.9597 6849.3363 79.4578 -67648.4099 -654.6633 0.0000 0.0000 21841.2452 -27451.0603 308.7017 -49292.3055 -27293.2631 309.0787 241.0197 254.0064 310221.6076 29.0384 29.2225 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 259.333 102.498 -33.3279 102.498 243.859 250.224 -33.3279 250.224 -100.039 GPRESSURE: 19000 96.3278 223.499 -13.7061 178.879 263.776 218.948 -195.224 102.719 83.7896 PRESSAVG: 19000 173.165 80.0875 -64.3521 80.0875 56.933 -56.0501 -64.3521 -56.0501 -7.28548 GPRESSAVG: 19000 174.103 80.5557 -64.3046 82.2424 57.2302 -54.9467 -62.7409 -56.2782 -10.0905 TIMING: 19000 CPU: 162.908, 0.00848876/step Wall: 162.908, 0.00848876/step, 0.190997 hours remaining, 3821.292969 MB of memory in use. ENERGY: 19000 1876.4990 10258.1306 6859.0874 86.7773 -67941.8964 -420.5140 0.0000 0.0000 21932.5938 -27349.3223 309.9928 -49281.9162 -27180.4919 309.4124 134.3844 147.9644 310552.0445 74.2709 73.7475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 LDB: ============= START OF LOAD BALANCING ============== 167.205 LDB: ============== END OF LOAD BALANCING =============== 167.205 LDB: =============== DONE WITH MIGRATION ================ 167.207 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 167.545 LDB: Largest compute 2921 load 0.040398 is 13.6% of average load 0.298131 LDB: Average compute 0.010208 is 3.4% of average load 0.298131 LDB: TIME 167.548 LOAD: AVG 0.298131 MAX 0.327174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3821.29 MB LDB: TIME 167.55 LOAD: AVG 0.298131 MAX 0.327174 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3821.29 MB LDB: TIME 167.554 LOAD: AVG 0.298131 MAX 0.31449 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3821.29 MB LDB: ============== END OF LOAD BALANCING =============== 167.556 LDB: =============== DONE WITH MIGRATION ================ 167.559 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 -405.416 32.3661 -317.266 32.3661 -133.642 -65.8627 -317.266 -65.8627 -163.24 GPRESSURE: 19500 -464.11 -19.2262 -375.959 -10.05 -27.2193 -275.88 27.4595 48.3239 -176.403 PRESSAVG: 19500 106.634 79.9799 6.87216 79.9799 -23.4913 -25.8686 6.87216 -25.8686 5.08484 GPRESSAVG: 19500 108.392 80.5997 5.12267 80.4536 -22.2846 -24.6876 6.97052 -27.7293 3.49299 TIMING: 19500 CPU: 167.166, 0.00851587/step Wall: 167.166, 0.00851588/step, 0.190424 hours remaining, 3821.292969 MB of memory in use. ENERGY: 19500 1826.1585 10254.2851 6815.5717 90.2073 -67456.5759 -881.7290 0.0000 0.0000 22092.8019 -27259.2804 312.2572 -49352.0823 -27033.7258 310.5488 -234.0994 -222.5774 310785.1396 29.4091 29.8667 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 233.619 6.007 66.1799 6.007 -205.751 -164.317 66.1799 -164.317 -392.584 GPRESSURE: 20000 405.358 -10.8415 80.3451 59.081 -248.002 -239.435 107.979 -136.956 -404.513 PRESSAVG: 20000 5.14115 58.5598 3.76378 58.5598 -8.84909 -15.5789 3.76378 -15.5789 -5.42138 GPRESSAVG: 20000 5.27199 55.2528 2.19506 57.733 -7.9387 -17.0767 1.67725 -17.8634 -6.15513 TIMING: 20000 CPU: 171.407, 0.00848246/step Wall: 171.407, 0.00848246/step, 0.188499 hours remaining, 3821.292969 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 1865.0629 10316.9562 6826.2014 90.8112 -67606.6546 -705.6878 0.0000 0.0000 21881.1851 -27332.1256 309.2662 -49213.3107 -27187.7275 309.6334 -121.5720 -82.3854 310633.0978 -3.0431 -2.9406 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 -351.358 446.572 195.09 446.572 -21.1435 182.835 195.09 182.835 -756.397 GPRESSURE: 20500 -245.799 189.251 299.154 169.322 -229.891 -29.1508 -34.0138 198.549 -624.815 PRESSAVG: 20500 23.4839 30.1359 75.1771 30.1359 -119.402 48.8912 75.1771 48.8912 -2.52979 GPRESSAVG: 20500 25.4262 29.3961 74.4397 30.0532 -122.728 46.7013 75.2189 49.0228 -1.15639 TIMING: 20500 CPU: 175.702, 0.00858969/step Wall: 175.702, 0.00858969/step, 0.189689 hours remaining, 3821.292969 MB of memory in use. ENERGY: 20500 1888.2000 10375.5918 6798.4560 83.3312 -68000.6747 -677.6197 0.0000 0.0000 21945.8219 -27586.8935 310.1798 -49532.7154 -27392.7914 310.2806 -376.2995 -366.8347 310048.0464 -32.8160 -32.8194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 LDB: ============= START OF LOAD BALANCING ============== 180.877 LDB: ============== END OF LOAD BALANCING =============== 180.877 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 180.879 LDB: ============= START OF LOAD BALANCING ============== 181.22 LDB: Largest compute 134 load 0.040349 is 13.5% of average load 0.297889 LDB: Average compute 0.010216 is 3.4% of average load 0.297889 LDB: TIME 181.223 LOAD: AVG 0.297889 MAX 0.326329 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3821.29 MB LDB: TIME 181.225 LOAD: AVG 0.297889 MAX 0.326329 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3821.29 MB LDB: TIME 181.228 LOAD: AVG 0.297889 MAX 0.314144 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3821.29 MB LDB: ============== END OF LOAD BALANCING =============== 181.23 LDB: =============== DONE WITH MIGRATION ================ 181.232 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 -28.9147 63.7647 368.735 63.7647 -345.271 273.991 368.735 273.991 235.174 GPRESSURE: 21000 -128.269 19.0896 339.431 128.401 -240.69 254.699 101.671 526.734 338.812 PRESSAVG: 21000 44.7049 16.9524 6.93983 16.9524 12.7215 39.5664 6.93983 39.5664 7.41701 GPRESSAVG: 21000 42.6454 19.1289 7.2213 16.4794 15.8981 40.6361 8.43041 37.7541 8.37108 TIMING: 21000 CPU: 179.997, 0.00859014/step Wall: 179.997, 0.00859014/step, 0.188506 hours remaining, 3821.292969 MB of memory in use. ENERGY: 21000 1868.3047 10307.6723 6868.0111 90.8414 -67966.1236 -607.7433 0.0000 0.0000 21756.7173 -27682.3201 307.5070 -49439.0374 -27547.9680 309.2839 -46.3371 -10.0488 310669.6802 21.6145 22.3049 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 354.725 -496.8 467.641 -496.8 712.07 -270.676 467.641 -270.676 310.038 GPRESSURE: 21500 405.219 -412.717 468.81 -457.323 770.138 -190.891 387.788 -128.357 322.358 PRESSAVG: 21500 -7.24122 -41.3721 -26.2366 -41.3721 -20.6042 -80.4266 -26.2366 -80.4266 0.472864 GPRESSAVG: 21500 -7.59065 -40.6383 -26.7443 -38.9974 -22.4908 -80.3343 -27.9411 -82.4864 1.77094 TIMING: 21500 CPU: 184.243, 0.00849195/step Wall: 184.243, 0.00849196/step, 0.185172 hours remaining, 3821.292969 MB of memory in use. ENERGY: 21500 1810.0185 10324.1774 6865.8873 87.5354 -67977.5032 -474.7755 0.0000 0.0000 21976.4028 -27388.2574 310.6120 -49364.6602 -27190.2136 308.2532 458.9442 499.2383 311172.7234 -9.1242 -9.4368 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 336.236 20.2213 -111.005 20.2213 174.217 -198.222 -111.005 -198.222 590.035 GPRESSURE: 22000 481.642 52.8004 -74.096 274.603 172.512 -202.601 -292.942 -256.155 544.117 PRESSAVG: 22000 -72.2969 -5.99456 3.42708 -5.99456 -102.651 -24.4885 3.42708 -24.4885 10.8157 GPRESSAVG: 22000 -71.8296 -5.28121 3.29574 -4.63334 -105.067 -25.582 5.55482 -22.657 10.3616 TIMING: 22000 CPU: 188.49, 0.00849514/step Wall: 188.49, 0.00849514/step, 0.184061 hours remaining, 3821.292969 MB of memory in use. ENERGY: 22000 1853.1082 10305.5659 6818.8934 91.7355 -67957.1556 -511.2564 0.0000 0.0000 22005.5615 -27393.5474 311.0241 -49399.1090 -27149.3355 308.8635 366.8296 399.4238 310556.5657 -54.7108 -55.5117 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 596.376 22.6846 -152.798 22.6846 -240.789 71.4261 -152.798 71.4261 -375.225 GPRESSURE: 22500 622.732 37.1769 -252.326 -44.7018 -366.6 248.841 -191.695 123.777 -273.318 PRESSAVG: 22500 -23.6743 27.4589 -3.95681 27.4589 17.5665 2.47289 -3.95681 2.47289 -9.65784 GPRESSAVG: 22500 -25.5496 27.6368 -3.57507 24.7354 18.3181 3.47407 -4.13293 7.29199 -10.0539 TIMING: 22500 CPU: 192.74, 0.00849842/step Wall: 192.74, 0.00849842/step, 0.182952 hours remaining, 3821.292969 MB of memory in use. ENERGY: 22500 1860.8501 10220.7826 6875.0936 82.1140 -67780.3397 -575.8813 0.0000 0.0000 21595.1125 -27722.2682 305.2229 -49317.3807 -27710.9263 309.6903 -6.5461 -5.7285 311399.9871 -5.2552 -5.7618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 LDB: ============= START OF LOAD BALANCING ============== 194.497 LDB: ============== END OF LOAD BALANCING =============== 194.497 LDB: =============== DONE WITH MIGRATION ================ 194.499 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 194.84 LDB: Largest compute 94 load 0.040154 is 13.5% of average load 0.297806 LDB: Average compute 0.010202 is 3.4% of average load 0.297806 LDB: TIME 194.843 LOAD: AVG 0.297806 MAX 0.323121 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3821.29 MB LDB: TIME 194.845 LOAD: AVG 0.297806 MAX 0.323121 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3821.29 MB LDB: TIME 194.85 LOAD: AVG 0.297806 MAX 0.314164 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3821.29 MB LDB: ============== END OF LOAD BALANCING =============== 194.852 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 194.855 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 -131.179 -533.673 -481.005 -533.673 338.459 -189.289 -481.005 -189.289 982.377 GPRESSURE: 23000 -122.886 -365.028 -507.716 -232.003 306.483 -149.588 -459.137 44.2111 1098.45 PRESSAVG: 23000 80.3379 -6.20437 -20.0505 -6.20437 61.9052 60.8793 -20.0505 60.8793 5.87719 GPRESSAVG: 23000 79.7731 -5.34031 -20.5773 -6.61072 63.3281 59.5109 -20.0251 60.5559 9.04855 TIMING: 23000 CPU: 196.991, 0.00850265/step Wall: 196.991, 0.00850265/step, 0.181862 hours remaining, 3821.292969 MB of memory in use. ENERGY: 23000 1781.3388 10268.5904 6877.4265 82.1410 -67950.4359 -554.3664 0.0000 0.0000 21953.8893 -27541.4162 310.2938 -49495.3055 -27269.1305 307.0062 396.5525 427.3491 310580.6848 49.3734 50.7166 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 616.376 65.1738 -231.365 65.1738 -139.199 -10.6719 -231.365 -10.6719 -71.3412 GPRESSURE: 23500 553.546 77.409 -336.041 6.8446 -99.0758 -145.505 -208.959 14.8614 41.8052 PRESSAVG: 23500 43.2918 11.518 -58.7915 11.518 17.7503 6.72372 -58.7915 6.72372 4.08273 GPRESSAVG: 23500 41.6355 9.3259 -60.0608 12.8042 18.0282 6.02949 -58.1793 8.43858 4.52042 TIMING: 23500 CPU: 201.243, 0.00850335/step Wall: 201.243, 0.00850335/step, 0.180696 hours remaining, 3827.292969 MB of memory in use. ENERGY: 23500 1886.7390 10445.3811 6819.6057 92.2207 -67956.0609 -565.1035 0.0000 0.0000 22184.9335 -27092.2843 313.5593 -49277.2179 -26796.0385 309.7667 135.2786 165.4251 310357.9947 21.7082 21.3947 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 -4.26842 -25.3159 174.518 -25.3159 -581.018 245.897 174.518 245.897 48.9071 GPRESSURE: 24000 -45.6114 -112.468 357.708 -11.3927 -462.054 261.629 132.486 73.9614 66.4305 PRESSAVG: 24000 -16.6276 -16.749 26.4592 -16.749 -44.9074 5.5452 26.4592 5.5452 -3.8064 GPRESSAVG: 24000 -16.5949 -18.401 25.4404 -17.2498 -42.7354 6.35094 28.6495 4.98829 -3.66552 TIMING: 24000 CPU: 205.487, 0.00848856/step Wall: 205.487, 0.00848856/step, 0.179203 hours remaining, 3827.292969 MB of memory in use. ENERGY: 24000 1894.7145 10360.5492 6815.4271 92.7466 -67804.6762 -677.9999 0.0000 0.0000 22152.1943 -27167.0445 313.0966 -49319.2387 -26886.0532 311.5804 -178.7930 -147.0783 311027.4280 -21.7805 -20.9986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 LDB: ============= START OF LOAD BALANCING ============== 208.093 LDB: ============== END OF LOAD BALANCING =============== 208.094 LDB: =============== DONE WITH MIGRATION ================ 208.095 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 208.435 LDB: Largest compute 3126 load 0.040792 is 13.7% of average load 0.297009 LDB: Average compute 0.010211 is 3.4% of average load 0.297009 LDB: TIME 208.437 LOAD: AVG 0.297009 MAX 0.329234 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.29 MB LDB: TIME 208.44 LOAD: AVG 0.297009 MAX 0.329234 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: TIME 208.444 LOAD: AVG 0.297009 MAX 0.313276 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: ============== END OF LOAD BALANCING =============== 208.446 LDB: =============== DONE WITH MIGRATION ================ 208.448 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 -499.234 343.137 539.453 343.137 -234.646 25.2883 539.453 25.2883 -89.64 GPRESSURE: 24500 -442.645 277.212 515.733 400.225 -174.685 -26.2135 287.25 3.22957 -115.313 PRESSAVG: 24500 -51.3759 32.8946 54.4227 32.8946 -15.4924 -38.9358 54.4227 -38.9358 -3.12795 GPRESSAVG: 24500 -49.0892 34.4247 54.003 32.9291 -17.6319 -40.2619 52.3413 -37.9808 -3.91242 TIMING: 24500 CPU: 209.742, 0.0085096/step Wall: 209.742, 0.0085096/step, 0.178465 hours remaining, 3827.292969 MB of memory in use. ENERGY: 24500 1835.4682 10226.9936 6874.4714 84.8686 -68009.2392 -518.8922 0.0000 0.0000 21949.8982 -27556.4313 310.2374 -49506.3295 -27372.3375 310.3268 -274.5067 -244.2146 311592.6302 -23.3321 -23.5445 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 -221.966 175.599 -188.074 175.599 -578.928 200.076 -188.074 200.076 91.8749 GPRESSURE: 25000 -135.988 179.783 -83.8512 146.089 -530.582 151.898 -279.561 11.3313 55.6319 PRESSAVG: 25000 5.4416 64.3831 52.3175 64.3831 77.3132 4.42341 52.3175 4.42341 6.28345 GPRESSAVG: 25000 6.63758 65.9319 53.6964 65.8351 75.9237 3.06935 49.5165 4.91156 8.66822 TIMING: 25000 CPU: 213.965, 0.00844672/step Wall: 213.965, 0.00844672/step, 0.175973 hours remaining, 3827.292969 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 1896.4239 10437.3491 6945.7719 80.0353 -67589.0071 -731.9412 0.0000 0.0000 21975.8785 -26985.4896 310.6046 -48961.3681 -26754.2203 309.5133 -236.3398 -203.6461 311217.7552 29.6794 30.4098 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 155.588 -587.339 83.8571 -587.339 69.0423 249.987 83.8571 249.987 515.292 GPRESSURE: 25500 369.614 -426.342 24.997 -535.575 -41.42 100.711 291.175 81.4117 536.231 PRESSAVG: 25500 29.0774 3.13551 -11.9546 3.13551 3.84147 10.1549 -11.9546 10.1549 4.5854 GPRESSAVG: 25500 28.5564 2.85166 -10.46 4.34996 3.36722 9.69633 -9.76974 9.61632 5.66705 TIMING: 25500 CPU: 218.18, 0.00842964/step Wall: 218.18, 0.00842964/step, 0.174447 hours remaining, 3827.292969 MB of memory in use. ENERGY: 25500 1936.8995 10265.0093 6839.2593 87.3359 -67609.2784 -681.2967 0.0000 0.0000 22219.7017 -26942.3694 314.0507 -49162.0711 -26641.1304 312.2032 246.6407 288.1417 310363.8580 12.5014 12.5302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 LDB: ============= START OF LOAD BALANCING ============== 221.64 LDB: ============== END OF LOAD BALANCING =============== 221.64 LDB: =============== DONE WITH MIGRATION ================ 221.641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 221.986 LDB: Largest compute 2918 load 0.038220 is 12.8% of average load 0.297776 LDB: Average compute 0.010201 is 3.4% of average load 0.297776 LDB: TIME 221.988 LOAD: AVG 0.297776 MAX 0.325428 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.29 MB LDB: TIME 221.991 LOAD: AVG 0.297776 MAX 0.325428 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: TIME 221.996 LOAD: AVG 0.297776 MAX 0.314101 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: ============== END OF LOAD BALANCING =============== 221.998 LDB: =============== DONE WITH MIGRATION ================ 222 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 -259.204 -12.8764 96.1371 -12.8764 -299.776 -370.568 96.1371 -370.568 405.338 GPRESSURE: 26000 -379.669 17.9494 0.493033 -397.638 -201.699 -301.966 -86.6601 -128.878 470.542 PRESSAVG: 26000 23.2732 0.848723 6.95692 0.848723 -9.58459 26.9434 6.95692 26.9434 6.46882 GPRESSAVG: 26000 22.2156 2.26771 8.51875 -1.10033 -8.93852 26.7392 4.77735 27.5453 5.82599 TIMING: 26000 CPU: 222.466, 0.00857263/step Wall: 222.466, 0.00857263/step, 0.176215 hours remaining, 3827.292969 MB of memory in use. ENERGY: 26000 1852.9746 10423.0531 6882.1817 78.9816 -67518.2572 -624.4227 0.0000 0.0000 21854.0311 -27051.4579 308.8824 -48905.4889 -27003.0924 312.0415 -51.2137 -36.9418 311890.9776 6.7191 6.3677 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 -144.441 20.3194 -20.2698 20.3194 -134.512 -38.8115 -20.2698 -38.8115 -275.429 GPRESSURE: 26500 -149.077 -127.029 -178.915 158.421 -141.546 90.9724 164.677 -2.82664 -214.218 PRESSAVG: 26500 -46.1743 55.475 -26.8605 55.475 -18.8745 -41.5499 -26.8605 -41.5499 6.14315 GPRESSAVG: 26500 -46.3659 56.1433 -27.4848 55.9771 -18.6212 -40.1254 -24.882 -44.0101 7.48237 TIMING: 26500 CPU: 226.684, 0.00843563/step Wall: 226.684, 0.00843563/step, 0.172227 hours remaining, 3827.292969 MB of memory in use. ENERGY: 26500 1891.8502 10337.5895 6833.7407 85.7776 -67597.5738 -553.9489 0.0000 0.0000 21825.7170 -27176.8477 308.4822 -49002.5647 -27071.0313 311.2897 -184.7940 -168.2802 311347.3535 -19.6352 -19.1683 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 -511.701 -158.407 108.057 -158.407 -312.077 -243.349 108.057 -243.349 -745.336 GPRESSURE: 27000 -397.539 -106.978 86.0922 -141.128 -342.227 -289.234 158.686 -203.945 -796.57 PRESSAVG: 27000 -10.1882 81.1166 -35.469 81.1166 -76.7452 16.7211 -35.469 16.7211 -8.16465 GPRESSAVG: 27000 -12.1505 82.8504 -34.1245 81.0462 -75.5361 14.8321 -36.021 18.0125 -7.54453 TIMING: 27000 CPU: 230.895, 0.00842147/step Wall: 230.895, 0.00842147/step, 0.170769 hours remaining, 3827.292969 MB of memory in use. ENERGY: 27000 1884.4612 10380.6119 6825.9222 83.2600 -67693.4303 -704.4346 0.0000 0.0000 21863.1475 -27360.4620 309.0112 -49223.6095 -27267.1765 310.0308 -523.0380 -512.1121 311760.4857 -31.6994 -31.7437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 LDB: ============= START OF LOAD BALANCING ============== 235.166 LDB: ============== END OF LOAD BALANCING =============== 235.167 LDB: =============== DONE WITH MIGRATION ================ 235.168 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 235.51 LDB: Largest compute 135 load 0.038079 is 12.7% of average load 0.298917 LDB: Average compute 0.010253 is 3.4% of average load 0.298917 LDB: TIME 235.513 LOAD: AVG 0.298917 MAX 0.32941 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.29 MB LDB: TIME 235.515 LOAD: AVG 0.298917 MAX 0.32941 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: TIME 235.519 LOAD: AVG 0.298917 MAX 0.315303 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: ============== END OF LOAD BALANCING =============== 235.521 LDB: =============== DONE WITH MIGRATION ================ 235.524 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 -823.708 52.6682 -255.72 52.6682 165.748 -35.1843 -255.72 -35.1843 -1069.66 GPRESSURE: 27500 -759.685 53.7415 -290.454 208.232 115.705 62.8466 -233.149 -105.683 -1043.97 PRESSAVG: 27500 -140.9 39.2539 17.8203 39.2539 -69.9145 -29.9846 17.8203 -29.9846 -13.1257 GPRESSAVG: 27500 -141.472 40.6979 18.5564 38.9852 -70.4731 -31.943 16.8735 -29.1221 -11.3854 TIMING: 27500 CPU: 235.132, 0.00847455/step Wall: 235.132, 0.00847454/step, 0.170668 hours remaining, 3827.292969 MB of memory in use. ENERGY: 27500 1916.0766 10428.5906 6817.3883 86.0835 -67500.7263 -989.5886 0.0000 0.0000 21833.6460 -27408.5298 308.5943 -49242.1758 -27185.9525 308.9874 -575.8725 -562.6493 311295.8254 -74.6467 -74.4435 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 -499.033 133.813 -436.991 133.813 -179.756 -276.816 -436.991 -276.816 283.758 GPRESSURE: 28000 -359.393 143.587 -603.229 -30.5859 -149.455 -254.051 -291.135 -223.795 180.304 PRESSAVG: 28000 -90.5943 -33.0653 11.9886 -33.0653 -56.366 -46.4291 11.9886 -46.4291 7.7 GPRESSAVG: 28000 -89.3362 -32.7593 10.8048 -36.8565 -57.2988 -46.2491 9.62142 -46.8239 7.9323 TIMING: 28000 CPU: 239.348, 0.00843192/step Wall: 239.348, 0.00843192/step, 0.168638 hours remaining, 3827.292969 MB of memory in use. ENERGY: 28000 1866.9536 10314.9674 6889.5874 87.5181 -67713.8590 -611.2536 0.0000 0.0000 21876.3049 -27289.7812 309.1972 -49166.0861 -27180.2179 310.6061 -131.6768 -109.5146 312050.1987 -46.4201 -46.2342 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 239.693 205.18 -444.151 205.18 8.84495 -64.879 -444.151 -64.879 125.627 GPRESSURE: 28500 92.5357 165.764 -460.557 -47.8808 161.825 -20.7422 -286.219 -76.0876 215.075 PRESSAVG: 28500 -70.6462 31.6252 43.8615 31.6252 -73.1428 15.413 43.8615 15.413 7.30681 GPRESSAVG: 28500 -70.5304 32.3716 42.9407 32.5783 -73.5449 15.1987 45.3866 16.8043 7.336 TIMING: 28500 CPU: 243.58, 0.00846322/step Wall: 243.58, 0.00846322/step, 0.168089 hours remaining, 3827.292969 MB of memory in use. ENERGY: 28500 1827.4083 10175.8696 6871.4877 95.8769 -67853.0165 -630.8466 0.0000 0.0000 21896.2785 -27616.9422 309.4795 -49513.2207 -27454.2608 310.0207 124.7215 156.4788 311728.8466 -45.4941 -45.5798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 LDB: ============= START OF LOAD BALANCING ============== 248.714 LDB: ============== END OF LOAD BALANCING =============== 248.714 LDB: =============== DONE WITH MIGRATION ================ 248.715 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 249.05 LDB: Largest compute 94 load 0.038498 is 12.9% of average load 0.298661 LDB: Average compute 0.010211 is 3.4% of average load 0.298661 LDB: TIME 249.052 LOAD: AVG 0.298661 MAX 0.324134 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.29 MB LDB: TIME 249.055 LOAD: AVG 0.298661 MAX 0.324134 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: TIME 249.058 LOAD: AVG 0.298661 MAX 0.314897 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: ============== END OF LOAD BALANCING =============== 249.06 LDB: =============== DONE WITH MIGRATION ================ 249.063 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 352.949 542.572 -158.107 542.572 -132.843 143.825 -158.107 143.825 209.756 GPRESSURE: 29000 328.907 505.947 -345.016 512.46 16.6795 193.241 50.2366 12.6006 238.164 PRESSAVG: 29000 -13.5261 -4.82706 -44.0231 -4.82706 -33.0352 -22.9186 -44.0231 -22.9186 4.98993 GPRESSAVG: 29000 -14.2006 -6.35722 -44.7745 -5.95691 -30.9855 -22.132 -43.4541 -21.461 3.64293 TIMING: 29000 CPU: 247.823, 0.00848634/step Wall: 247.823, 0.00848634/step, 0.167369 hours remaining, 3827.292969 MB of memory in use. ENERGY: 29000 1833.3292 10289.4212 6890.0927 85.9991 -67911.9490 -463.2100 0.0000 0.0000 22101.5295 -27174.7872 312.3805 -49276.3167 -26858.7127 308.9753 143.2874 194.5835 311580.8720 -13.8571 -13.8477 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 REASSIGNING VELOCITIES AT STEP 29500 TO 310 KELVIN. PRESSURE: 29500 -380.69 113.955 -169.081 113.955 -41.7447 -249.963 -169.081 -249.963 11.7337 GPRESSURE: 29500 -469.612 -141.789 -213.036 243.626 160.806 -206.47 -407.15 -296.42 -5.81114 PRESSAVG: 29500 54.5937 66.1171 -47.1464 66.1171 -1.38476 38.0966 -47.1464 38.0966 -15.6213 GPRESSAVG: 29500 55.3187 66.755 -46.4619 68.7659 -1.50045 39.1696 -46.349 38.7192 -15.681 TIMING: 29500 CPU: 252.04, 0.0084346/step Wall: 252.04, 0.0084346/step, 0.165178 hours remaining, 3827.292969 MB of memory in use. ENERGY: 29500 1854.1448 10472.1779 6834.9433 77.1065 -67762.9459 -706.9205 0.0000 0.0000 21870.5457 -27360.9481 309.1158 -49231.4938 -27259.8771 310.9130 -136.9002 -104.8725 310575.2344 12.5292 12.7124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 30000 TO 310 KELVIN. PRESSURE: 30000 -125.687 114.858 -97.1039 114.858 -192.451 290.03 -97.1039 290.03 122.931 GPRESSURE: 30000 -178.409 192.586 -111.366 240.626 -164.248 257.044 -149.363 292.675 113.671 PRESSAVG: 30000 16.5063 56.4243 -18.2079 56.4243 9.25708 20.129 -18.2079 20.129 9.73029 GPRESSAVG: 30000 17.3873 59.9673 -17.9278 55.0552 9.61327 21.2695 -16.961 17.5354 9.17946 TIMING: 30000 CPU: 256.246, 0.00841139/step Wall: 256.246, 0.00841139/step, 0.163555 hours remaining, 3827.292969 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 1858.6979 10350.6845 6858.6599 84.8491 -67530.6487 -756.1481 0.0000 0.0000 21889.6765 -27244.2289 309.3862 -49133.9053 -27099.1313 309.6208 -65.0691 -76.3288 311691.4393 11.8312 12.0600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 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 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 171.086 76.5333 -110.844 76.5333 -12.4242 -86.9464 -110.844 -86.9464 -153.512 GPRESSURE: 30500 144.166 187.7 -132.902 -77.2164 1.81683 -171.348 -169.725 109.921 -68.9961 PRESSAVG: 30500 33.6286 14.3705 10.3222 14.3705 -63.0698 21.1986 10.3222 21.1986 -16.2561 GPRESSAVG: 30500 32.8198 14.0811 12.9341 13.9729 -62.3404 21.7386 11.7604 22.5975 -16.0878 TIMING: 30500 CPU: 260.466, 0.00843986/step Wall: 260.466, 0.00843986/step, 0.162936 hours remaining, 3827.292969 MB of memory in use. ENERGY: 30500 1832.6391 10354.8415 6842.9376 84.1862 -67733.8870 -687.9664 0.0000 0.0000 22001.4462 -27305.8028 310.9659 -49307.2490 -27145.3693 309.6487 1.7164 25.6624 311388.6670 -15.2324 -15.2028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 LDB: ============= START OF LOAD BALANCING ============== 262.225 LDB: ============== END OF LOAD BALANCING =============== 262.225 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 262.227 LDB: ============= START OF LOAD BALANCING ============== 262.568 LDB: Largest compute 2918 load 0.040912 is 13.7% of average load 0.298144 LDB: Average compute 0.010211 is 3.4% of average load 0.298144 LDB: TIME 262.572 LOAD: AVG 0.298144 MAX 0.327295 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.29 MB LDB: TIME 262.573 LOAD: AVG 0.298144 MAX 0.327295 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: TIME 262.578 LOAD: AVG 0.298144 MAX 0.314499 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: ============== END OF LOAD BALANCING =============== 262.58 LDB: =============== DONE WITH MIGRATION ================ 262.583 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 203.625 84.5663 437.085 84.5663 82.4934 -259.349 437.085 -259.349 822.134 GPRESSURE: 31000 254.638 379.221 410.776 109.065 199.659 -305.643 342.987 -306.218 724.707 PRESSAVG: 31000 3.72725 5.08315 72.2702 5.08315 53.3831 99.5996 72.2702 99.5996 6.56596 GPRESSAVG: 31000 2.60389 5.39878 71.6487 6.07097 55.4644 98.1841 72.6672 101.225 6.38576 TIMING: 31000 CPU: 264.722, 0.00851156/step Wall: 264.722, 0.00851156/step, 0.163138 hours remaining, 3827.292969 MB of memory in use. ENERGY: 31000 1866.6727 10271.6654 6886.1074 86.7900 -67634.9792 -611.5482 0.0000 0.0000 21947.5452 -27187.7468 310.2041 -49135.2919 -26955.3791 310.2704 369.4173 393.0015 311384.2463 21.2254 21.4847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 REASSIGNING VELOCITIES AT STEP 31500 TO 310 KELVIN. PRESSURE: 31500 187.929 134.984 -360.972 134.984 137.038 159.82 -360.972 159.82 -390.861 GPRESSURE: 31500 142.509 -65.7043 -369.726 315.652 65.134 96.8473 -290.051 265.185 -294.377 PRESSAVG: 31500 64.3007 58.5249 45.2741 58.5249 -18.345 73.6985 45.2741 73.6985 23.7532 GPRESSAVG: 31500 64.0205 58.1322 47.1552 57.5209 -18.3311 72.123 43.4974 72.5887 22.95 TIMING: 31500 CPU: 268.967, 0.00849067/step Wall: 268.967, 0.00849067/step, 0.161559 hours remaining, 3827.292969 MB of memory in use. ENERGY: 31500 1902.4340 10379.5027 6879.1719 78.5813 -67636.9822 -672.2935 0.0000 0.0000 21712.7379 -27356.8480 306.8854 -49069.5858 -27387.5884 311.4338 -21.9646 -28.9110 310048.2136 23.2363 22.8798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 32000 TO 310 KELVIN. PRESSURE: 32000 -7.914 13.3446 -166.101 13.3446 -1104.48 -22.1878 -166.101 -22.1878 165.38 GPRESSURE: 32000 -13.7261 78.4272 -190.557 -22.2552 -950.649 84.2043 -417.816 -140.458 110.229 PRESSAVG: 32000 77.4241 59.7214 -49.5081 59.7214 104.814 8.39417 -49.5081 8.39417 -18.8807 GPRESSAVG: 32000 77.6911 60.2454 -49.3082 58.7263 104.213 10.1608 -47.9209 8.11829 -18.0482 TIMING: 32000 CPU: 273.234, 0.00853453/step Wall: 273.234, 0.00853453/step, 0.161208 hours remaining, 3827.292969 MB of memory in use. ENERGY: 32000 1844.6711 10292.2934 6810.1318 71.3199 -67971.7746 -609.8302 0.0000 0.0000 21737.4968 -27825.6918 307.2353 -49563.1886 -27737.4875 308.6832 -315.6722 -284.7154 309488.9428 54.4524 54.6186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 LDB: ============= START OF LOAD BALANCING ============== 275.847 LDB: ============== END OF LOAD BALANCING =============== 275.848 LDB: =============== DONE WITH MIGRATION ================ 275.848 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 276.192 LDB: Largest compute 2918 load 0.042045 is 14.0% of average load 0.299451 LDB: Average compute 0.010257 is 3.4% of average load 0.299451 LDB: TIME 276.195 LOAD: AVG 0.299451 MAX 0.335016 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3827.29 MB LDB: TIME 276.197 LOAD: AVG 0.299451 MAX 0.335016 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: TIME 276.201 LOAD: AVG 0.299451 MAX 0.315867 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3827.29 MB LDB: ============== END OF LOAD BALANCING =============== 276.204 LDB: =============== DONE WITH MIGRATION ================ 276.205 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 32500 TO 310 KELVIN. PRESSURE: 32500 18.2395 59.7835 83.6653 59.7835 91.6538 -352.781 83.6653 -352.781 -316.639 GPRESSURE: 32500 -82.1112 15.1524 23.9015 74.3994 186.079 -228.789 266.62 -278.334 -203.621 PRESSAVG: 32500 136.292 56.1214 -20.8071 56.1214 130.162 -42.4457 -20.8071 -42.4457 -2.06684 GPRESSAVG: 32500 135.837 52.3841 -20.3304 56.4879 129.599 -44.7632 -21.6477 -41.3317 -2.56881 TIMING: 32500 CPU: 277.506, 0.00854345/step Wall: 277.506, 0.00854345/step, 0.16019 hours remaining, 3833.292969 MB of memory in use. ENERGY: 32500 1848.8287 10451.4162 6852.0014 82.0233 -67916.1319 -732.3989 0.0000 0.0000 22055.2192 -27359.0420 311.7260 -49414.2612 -27019.7583 308.2027 -68.9151 -33.2180 310179.3881 88.1289 87.6224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 33000 TO 310 KELVIN. PRESSURE: 33000 13.2722 -157.23 10.023 -157.23 300.126 246.342 10.023 246.342 -183.082 GPRESSURE: 33000 208.171 -81.8874 72.8938 -28.7329 284.66 138.586 -77.5331 118.056 -222.088 PRESSAVG: 33000 15.6192 78.7726 21.4515 78.7726 159.16 -38.1789 21.4515 -38.1789 -3.14175 GPRESSAVG: 33000 13.4915 79.0021 19.5746 78.5185 159.548 -38.3077 21.4896 -37.5642 -2.5988 TIMING: 33000 CPU: 281.754, 0.00849622/step Wall: 281.754, 0.00849621/step, 0.158124 hours remaining, 3833.292969 MB of memory in use. ENERGY: 33000 1908.2010 10475.6321 6856.1199 83.5486 -67694.9393 -683.2674 0.0000 0.0000 21969.9773 -27084.7278 310.5212 -49054.7051 -26882.7038 309.7571 43.4386 90.2478 309715.0801 57.2125 56.8134 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 REASSIGNING VELOCITIES AT STEP 33500 TO 310 KELVIN. PRESSURE: 33500 -408.214 64.2116 33.6653 64.2116 -385.461 -43.6157 33.6653 -43.6157 -443.655 GPRESSURE: 33500 -380.832 -20.5193 60.9831 180.494 -430.257 -17.8071 20.2111 -124.165 -463.464 PRESSAVG: 33500 -33.7918 32.5065 33.9027 32.5065 33.9457 23.7352 33.9027 23.7352 9.83909 GPRESSAVG: 33500 -35.5716 31.9387 34.5738 32.097 34.9233 24.1647 33.4555 23.0427 9.39871 TIMING: 33500 CPU: 285.987, 0.00846513/step Wall: 285.987, 0.00846513/step, 0.15637 hours remaining, 3833.292969 MB of memory in use. ENERGY: 33500 1870.9031 10396.6833 6820.2494 82.2448 -67369.2792 -916.2894 0.0000 0.0000 21734.8274 -27380.6606 307.1976 -49115.4880 -27304.4657 311.0272 -412.4433 -424.8513 310384.6459 3.3310 2.9168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 289.432 LDB: ============== END OF LOAD BALANCING =============== 289.432 LDB: =============== DONE WITH MIGRATION ================ 289.433 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 289.77 LDB: Largest compute 94 load 0.042675 is 14.3% of average load 0.297800 LDB: Average compute 0.010211 is 3.4% of average load 0.297800 LDB: TIME 289.772 LOAD: AVG 0.2978 MAX 0.327637 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.29 MB LDB: TIME 289.775 LOAD: AVG 0.2978 MAX 0.327637 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.29 MB LDB: TIME 289.778 LOAD: AVG 0.2978 MAX 0.314126 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.29 MB LDB: ============== END OF LOAD BALANCING =============== 289.781 LDB: =============== DONE WITH MIGRATION ================ 289.783 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 34000 TO 310 KELVIN. PRESSURE: 34000 -172.879 -185.259 -10.8172 -185.259 37.28 -135.192 -10.8172 -135.192 -328.676 GPRESSURE: 34000 -78.813 -85.141 -66.5973 -610.308 88.8004 -300.126 150.563 -64.9077 -440.311 PRESSAVG: 34000 46.6236 20.6841 18.9869 20.6841 28.7461 -6.15432 18.9869 -6.15432 3.84924 GPRESSAVG: 34000 47.0609 19.6041 17.9536 17.9182 28.6624 -6.3881 19.1043 -5.2385 5.04015 TIMING: 34000 CPU: 290.239, 0.00850512/step Wall: 290.239, 0.00850512/step, 0.155927 hours remaining, 3833.292969 MB of memory in use. ENERGY: 34000 1917.2087 10349.9862 6854.0742 83.2721 -68053.4766 -626.5315 0.0000 0.0000 21801.6384 -27673.8285 308.1419 -49475.4669 -27509.7293 309.6615 -154.7586 -143.4413 310650.4005 26.4063 26.9212 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 261.387 323.857 243.925 323.857 517.943 483.6 243.925 483.6 377.761 GPRESSURE: 34500 152.996 155.983 157.21 282.19 533.5 262.239 160.578 570.184 555.858 PRESSAVG: 34500 65.9599 24.3142 22.2335 24.3142 59.9296 -8.53226 22.2335 -8.53226 13.6247 GPRESSAVG: 34500 65.9116 25.9316 22.7811 21.8677 58.1661 -6.9427 24.8947 -9.37661 14.9746 TIMING: 34500 CPU: 294.456, 0.00843397/step Wall: 294.456, 0.00843397/step, 0.153451 hours remaining, 3833.292969 MB of memory in use. ENERGY: 34500 1847.8929 10301.3006 6905.9915 92.1212 -67890.4999 -551.9712 0.0000 0.0000 21850.6722 -27444.4926 308.8349 -49295.1647 -27261.0709 309.1750 385.6970 414.1179 311683.7043 46.5047 46.3508 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 116.076 -404.819 392.752 -404.819 -195.564 614.988 392.752 614.988 -193.28 GPRESSURE: 35000 221.266 -377.96 307.677 -426.377 -229.459 300.139 538.938 603.773 -204.464 PRESSAVG: 35000 -56.8882 45.4975 -5.35623 45.4975 -32.1373 -57.1414 -5.35623 -57.1414 -7.03474 GPRESSAVG: 35000 -57.3056 44.2138 -4.97077 45.4862 -31.2905 -56.7663 -3.77974 -55.2952 -6.51389 TIMING: 35000 CPU: 298.662, 0.00841185/step Wall: 298.662, 0.00841185/step, 0.151881 hours remaining, 3833.292969 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 1857.9248 10419.4724 6857.7747 88.7888 -67839.1453 -456.7486 0.0000 0.0000 21755.5171 -27316.4161 307.4900 -49071.9333 -27201.7342 310.5314 -90.9229 -70.8858 312809.3589 -32.0201 -31.7033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 LDB: ============= START OF LOAD BALANCING ============== 302.932 LDB: ============== END OF LOAD BALANCING =============== 302.932 LDB: =============== DONE WITH MIGRATION ================ 302.933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 303.272 LDB: Largest compute 3126 load 0.039042 is 13.1% of average load 0.297759 LDB: Average compute 0.010226 is 3.4% of average load 0.297759 LDB: TIME 303.275 LOAD: AVG 0.297759 MAX 0.325213 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3833.29 MB LDB: TIME 303.277 LOAD: AVG 0.297759 MAX 0.325213 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.29 MB LDB: TIME 303.281 LOAD: AVG 0.297759 MAX 0.313984 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3833.29 MB LDB: ============== END OF LOAD BALANCING =============== 303.284 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 303.287 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 -138.08 283.91 88.8999 283.91 46.0982 167.745 88.8999 167.745 -560.135 GPRESSURE: 35500 -142.71 213.856 293.089 150.931 -50.5678 22.4968 -26.4346 97.73 -384.681 PRESSAVG: 35500 -48.2325 -14.3878 4.36532 -14.3878 -96.9806 10.1009 4.36532 10.1009 5.83586 GPRESSAVG: 35500 -49.9815 -13.2526 3.71379 -13.1871 -97.0434 9.43348 4.13169 11.2684 7.26781 TIMING: 35500 CPU: 302.886, 0.0084476/step Wall: 302.886, 0.0084476/step, 0.151353 hours remaining, 3833.292969 MB of memory in use. ENERGY: 35500 1879.3822 10433.1354 6861.2022 87.6657 -67854.6369 -689.4118 0.0000 0.0000 22048.0129 -27234.6502 311.6241 -49282.6631 -27002.7518 310.2587 -217.3720 -192.6529 311820.3938 -46.4591 -46.5857 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 324.959 -103.646 124.282 -103.646 -306.464 19.4802 124.282 19.4802 -676.153 GPRESSURE: 36000 125.265 -36.2495 -29.2413 -106.061 -195.158 34.3049 80.4024 -225.849 -554.485 PRESSAVG: 36000 43.9203 -10.7322 52.1596 -10.7322 -59.1877 37.6467 52.1596 37.6467 3.96527 GPRESSAVG: 36000 45.1168 -10.6085 51.1758 -8.71776 -60.9489 37.263 52.9851 34.6922 3.97529 TIMING: 36000 CPU: 307.094, 0.0084154/step Wall: 307.094, 0.0084154/step, 0.149607 hours remaining, 3839.292969 MB of memory in use. ENERGY: 36000 1849.3369 10480.7694 6905.5972 85.9699 -67871.7584 -510.2646 0.0000 0.0000 22014.3169 -27046.0328 311.1479 -49060.3497 -26820.7271 310.2456 -219.2195 -208.1262 311470.7248 -3.7674 -3.9523 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 255.446 -233.427 -20.5248 -233.427 -314.466 -299.98 -20.5248 -299.98 -90.5126 GPRESSURE: 36500 279.66 -321.955 -66.7443 -289.965 -280.385 -209.047 -102.769 -146.55 -84.6801 PRESSAVG: 36500 36.3429 -49.6495 39.3756 -49.6495 -20.9043 153.696 39.3756 153.696 -5.29839 GPRESSAVG: 36500 35.0588 -49.9795 39.4476 -47.1103 -19.1906 153.324 38.2816 155.952 -4.96162 TIMING: 36500 CPU: 311.363, 0.00853835/step Wall: 311.363, 0.00853835/step, 0.150607 hours remaining, 3839.292969 MB of memory in use. ENERGY: 36500 1875.0029 10290.9381 6912.9098 71.7723 -67757.6870 -693.9800 0.0000 0.0000 22029.6489 -27271.3950 311.3646 -49301.0439 -26996.3262 310.5058 -49.8443 -28.4682 312159.2125 3.3801 3.6355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 LDB: ============= START OF LOAD BALANCING ============== 316.476 LDB: ============== END OF LOAD BALANCING =============== 316.476 LDB: =============== DONE WITH MIGRATION ================ 316.477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 316.813 LDB: Largest compute 147 load 0.040533 is 13.6% of average load 0.297681 LDB: Average compute 0.010190 is 3.4% of average load 0.297681 LDB: TIME 316.816 LOAD: AVG 0.297681 MAX 0.32403 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.29 MB LDB: TIME 316.818 LOAD: AVG 0.297681 MAX 0.32403 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3839.29 MB LDB: TIME 316.821 LOAD: AVG 0.297681 MAX 0.3139 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3839.29 MB LDB: ============== END OF LOAD BALANCING =============== 316.824 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 316.827 REASSIGNING VELOCITIES AT STEP 37000 TO 310 KELVIN. PRESSURE: 37000 -379.309 -179.39 324.291 -179.39 325.064 -117.304 324.291 -117.304 637.583 GPRESSURE: 37000 -166.021 -11.6604 175.374 -206.309 264.56 -145.638 200.753 137.194 595.094 PRESSAVG: 37000 9.33934 3.33578 21.204 3.33578 1.93102 -7.89564 21.204 -7.89564 -8.06945 GPRESSAVG: 37000 9.79513 2.50444 20.802 3.81228 1.08891 -5.62647 23.6307 -7.18276 -6.9457 TIMING: 37000 CPU: 315.583, 0.00844037/step Wall: 315.583, 0.00844037/step, 0.147706 hours remaining, 3839.292969 MB of memory in use. ENERGY: 37000 1851.4941 10300.8506 6875.6188 71.3473 -67876.1584 -539.0782 0.0000 0.0000 22071.5266 -27244.3992 311.9564 -49315.9258 -27088.0489 310.3194 194.4463 231.2111 312200.3361 1.0670 1.3128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 37500 TO 310 KELVIN. PRESSURE: 37500 101.856 69.2951 -317.994 69.2951 -406.32 -112.382 -317.994 -112.382 -576.897 GPRESSURE: 37500 93.8199 208.451 -231.904 121.527 -357.202 -87.0946 -343.241 -46.2217 -559.216 PRESSAVG: 37500 -51.3059 -9.97606 0.408888 -9.97606 -51.4203 40.5809 0.408888 40.5809 -5.26237 GPRESSAVG: 37500 -51.0649 -10.4983 -0.519652 -11.9341 -50.3364 40.0771 0.289024 39.7421 -5.66624 TIMING: 37500 CPU: 319.832, 0.00849744/step Wall: 319.832, 0.00849743/step, 0.147525 hours remaining, 3839.292969 MB of memory in use. ENERGY: 37500 1874.4254 10315.9899 6936.5625 83.6065 -67807.3627 -486.2230 0.0000 0.0000 21986.7290 -27096.2725 310.7579 -49083.0014 -26836.9626 309.7109 -293.7869 -274.1992 312672.6076 -35.9962 -35.6892 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 165.576 -86.2027 171.983 -86.2027 -194.114 268.827 171.983 268.827 -616.885 GPRESSURE: 38000 124.989 40.1181 221.637 131.38 -78.5317 309.815 23.6311 202.038 -648.747 PRESSAVG: 38000 -57.6037 -17.3545 20.1664 -17.3545 -147.703 30.8745 20.1664 30.8745 -5.08692 GPRESSAVG: 38000 -57.7571 -17.3189 19.4133 -19.1972 -147.071 30.4528 19.7925 33.3186 -4.39353 TIMING: 38000 CPU: 324.066, 0.00846935/step Wall: 324.066, 0.00846935/step, 0.145861 hours remaining, 3839.292969 MB of memory in use. ENERGY: 38000 1862.1505 10298.6878 6852.5511 95.0124 -67472.8092 -662.8097 0.0000 0.0000 21917.6410 -27109.5761 309.7814 -49027.2171 -27015.6280 311.2560 -215.1411 -200.7630 312097.2498 -70.1312 -69.7406 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 155.574 -220.323 -317.608 -220.323 260.137 -127.543 -317.608 -127.543 -82.3834 GPRESSURE: 38500 132.973 -2.61535 -404.712 -97.2585 356.553 -100.635 -509.155 -328.609 -138.084 PRESSAVG: 38500 -58.8811 8.49061 -0.992231 8.49061 -112.165 31.2476 -0.992231 31.2476 -3.3028 GPRESSAVG: 38500 -58.4347 6.45489 -2.04408 10.1024 -111.993 31.0936 -1.29122 30.5817 -3.12885 TIMING: 38500 CPU: 328.319, 0.0085052/step Wall: 328.319, 0.0085052/step, 0.145297 hours remaining, 3839.292969 MB of memory in use. ENERGY: 38500 1908.4958 10280.4638 6919.6929 78.5192 -67778.8612 -519.9638 0.0000 0.0000 22100.2230 -27011.4305 312.3620 -49111.6534 -26872.2649 311.5253 111.1090 117.1472 311706.1259 -58.1164 -57.8521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 LDB: ============= START OF LOAD BALANCING ============== 330.078 LDB: ============== END OF LOAD BALANCING =============== 330.078 LDB: =============== DONE WITH MIGRATION ================ 330.079 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 330.421 LDB: Largest compute 94 load 0.041091 is 13.8% of average load 0.298173 LDB: Average compute 0.010193 is 3.4% of average load 0.298173 LDB: TIME 330.425 LOAD: AVG 0.298173 MAX 0.329101 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.29 MB LDB: TIME 330.427 LOAD: AVG 0.298173 MAX 0.329101 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3839.29 MB LDB: TIME 330.432 LOAD: AVG 0.298173 MAX 0.314408 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3839.29 MB LDB: ============== END OF LOAD BALANCING =============== 330.435 LDB: =============== DONE WITH MIGRATION ================ 330.437 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 -249.54 116.612 154.178 116.612 -100.752 369.941 154.178 369.941 -41.8654 GPRESSURE: 39000 -89.7439 212.92 292.727 154.341 -12.3097 281.978 33.93 545.107 -188.036 PRESSAVG: 39000 -4.48549 -1.52021 -31.4981 -1.52021 10.8258 19.8442 -31.4981 19.8442 4.58087 GPRESSAVG: 39000 -4.72948 2.16903 -31.1686 -1.1175 11.979 20.1118 -33.0183 19.9277 5.21012 TIMING: 39000 CPU: 332.581, 0.00852528/step Wall: 332.581, 0.00852528/step, 0.144456 hours remaining, 3839.292969 MB of memory in use. ENERGY: 39000 1888.0346 10351.5626 6864.8932 77.5857 -67799.7498 -613.9686 0.0000 0.0000 22109.8860 -27121.7564 312.4986 -49231.6424 -26813.6742 310.9244 -130.7191 -96.6964 313260.0280 3.6404 4.1532 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 513.661 -39.7226 -477.841 -39.7226 467.83 58.8947 -477.841 58.8947 680.337 GPRESSURE: 39500 629.426 -32.5385 -502.02 -48.0268 551.538 -18.7936 -577.571 -150.861 599.58 PRESSAVG: 39500 20.2873 -41.5139 -26.0297 -41.5139 128.874 26.2946 -26.0297 26.2946 10.7763 GPRESSAVG: 39500 22.4169 -40.956 -28.4059 -43.335 128.932 27.9859 -24.7579 24.1226 11.1696 TIMING: 39500 CPU: 336.87, 0.00857774/step Wall: 336.87, 0.00857774/step, 0.144154 hours remaining, 3839.292969 MB of memory in use. ENERGY: 39500 1824.9645 10330.5461 6897.8427 87.9420 -68041.4714 -401.9350 0.0000 0.0000 21959.0602 -27343.0510 310.3669 -49302.1112 -27165.5816 309.6636 553.9427 593.5145 310603.6066 53.3124 54.1727 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 451.001 387.88 35.3999 387.88 -134.923 -44.8129 35.3999 -44.8129 -46.4158 GPRESSURE: 40000 455.345 394.726 167.878 94.1901 -131.516 -102.9 -72.5484 204.686 -48.1312 PRESSAVG: 40000 15.5134 18.6674 -43.0221 18.6674 80.5832 -19.9832 -43.0221 -19.9832 -2.20165 GPRESSAVG: 40000 14.7895 18.9334 -42.4653 17.1362 82.8004 -20.3557 -41.2063 -19.5232 -4.39975 TIMING: 40000 CPU: 341.212, 0.00868283/step Wall: 341.212, 0.00868283/step, 0.144714 hours remaining, 3839.292969 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 1924.9782 10280.1759 6886.2524 80.4923 -67763.9744 -671.8636 0.0000 0.0000 21683.2064 -27580.7328 306.4680 -49263.9392 -27531.3799 308.8746 89.8873 91.8993 312089.4129 31.2983 31.0634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 LDB: ============= START OF LOAD BALANCING ============== 343.851 LDB: ============== END OF LOAD BALANCING =============== 343.851 LDB: =============== DONE WITH MIGRATION ================ 343.852 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 344.205 LDB: Largest compute 94 load 0.039199 is 13.2% of average load 0.297977 LDB: Average compute 0.010203 is 3.4% of average load 0.297977 LDB: TIME 344.209 LOAD: AVG 0.297977 MAX 0.339241 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.29 MB LDB: TIME 344.211 LOAD: AVG 0.297977 MAX 0.339241 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3839.29 MB LDB: TIME 344.218 LOAD: AVG 0.297977 MAX 0.314223 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3839.29 MB LDB: ============== END OF LOAD BALANCING =============== 344.221 LDB: =============== DONE WITH MIGRATION ================ 344.223 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 40500 TO 310 KELVIN. PRESSURE: 40500 288.085 164.254 -82.9382 164.254 274.016 390.369 -82.9382 390.369 -22.5457 GPRESSURE: 40500 287.389 301.782 31.5596 162.712 423.988 176.832 61.6923 452.226 -118.223 PRESSAVG: 40500 -82.2345 29.091 -6.08253 29.091 30.0518 28.7968 -6.08253 28.7968 -3.71157 GPRESSAVG: 40500 -83.6334 31.3996 -6.3071 28.4604 29.5196 27.703 -7.76455 28.4806 -4.08283 TIMING: 40500 CPU: 345.484, 0.00854433/step Wall: 345.484, 0.00854433/step, 0.141219 hours remaining, 3839.292969 MB of memory in use. ENERGY: 40500 1853.2537 10282.9857 6815.0876 80.4903 -67823.8285 -736.7081 0.0000 0.0000 21911.3308 -27617.3884 309.6923 -49528.7192 -27462.8898 308.6757 179.8517 197.7178 310510.8226 -18.6314 -19.3989 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 36.5186 15.8521 69.8811 15.8521 730.359 -454.924 69.8811 -454.924 14.3858 GPRESSURE: 41000 -17.3354 -58.4008 -93.9856 89.417 761.245 -457.753 252.788 -415.459 46.0264 PRESSAVG: 41000 76.0308 20.592 19.3523 20.592 116.262 10.666 19.3523 10.666 9.23355 GPRESSAVG: 41000 76.9218 20.8755 18.6706 21.1458 116.116 10.8252 20.4944 8.9516 8.94745 TIMING: 41000 CPU: 349.738, 0.00850893/step Wall: 349.738, 0.00850894/step, 0.139452 hours remaining, 3839.292969 MB of memory in use. ENERGY: 41000 1874.6659 10249.0759 6841.5592 77.4006 -67769.0232 -452.6938 0.0000 0.0000 21781.9683 -27397.0471 307.8639 -49179.0154 -27261.6771 309.4267 260.4213 263.3121 311055.8772 67.1755 67.3283 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 118.225 -194.699 -22.8375 -194.699 -147.067 -354.767 -22.8375 -354.767 -11.3269 GPRESSURE: 41500 51.151 -15.4747 -174.582 -179.515 -78.8685 -215.083 -77.9897 -186.42 82.5221 PRESSAVG: 41500 62.3572 -16.3777 -63.3442 -16.3777 72.1363 -21.4396 -63.3442 -21.4396 4.76473 GPRESSAVG: 41500 61.237 -15.8502 -62.5923 -17.8798 71.7701 -22.3507 -61.5319 -22.0068 5.60046 TIMING: 41500 CPU: 353.975, 0.00847246/step Wall: 353.975, 0.00847246/step, 0.137678 hours remaining, 3839.292969 MB of memory in use. ENERGY: 41500 1868.0816 10324.0567 6828.9071 84.8280 -68025.0472 -475.0907 0.0000 0.0000 21979.9718 -27414.2928 310.6624 -49394.2645 -27242.8728 309.1071 -13.3896 18.2682 310934.6083 46.4194 46.2025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 LDB: ============= START OF LOAD BALANCING ============== 357.438 LDB: ============== END OF LOAD BALANCING =============== 357.438 LDB: =============== DONE WITH MIGRATION ================ 357.439 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 357.779 LDB: Largest compute 3263 load 0.039221 is 13.1% of average load 0.299086 LDB: Average compute 0.010192 is 3.4% of average load 0.299086 LDB: TIME 357.781 LOAD: AVG 0.299086 MAX 0.32951 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.29 MB LDB: TIME 357.784 LOAD: AVG 0.299086 MAX 0.32951 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3839.29 MB LDB: TIME 357.79 LOAD: AVG 0.299086 MAX 0.315482 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3839.29 MB LDB: ============== END OF LOAD BALANCING =============== 357.792 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 357.795 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 466.889 -228.493 -376.866 -228.493 127.901 -133.081 -376.866 -133.081 -245.211 GPRESSURE: 42000 410.183 -40.9877 -252.178 -271.961 108.894 -264.573 -286.05 8.93064 -112.827 PRESSAVG: 42000 -71.2813 -15.0801 -17.3335 -15.0801 57.1027 26.7808 -17.3335 26.7808 10.6869 GPRESSAVG: 42000 -68.8052 -14.5262 -18.5599 -13.6393 57.2785 27.2249 -14.6001 27.7114 11.212 TIMING: 42000 CPU: 358.233, 0.0085175/step Wall: 358.233, 0.0085175/step, 0.137226 hours remaining, 3839.292969 MB of memory in use. ENERGY: 42000 1803.5760 10344.4320 6888.6324 86.8824 -67901.5055 -540.6191 0.0000 0.0000 22047.8077 -27270.7941 311.6212 -49318.6018 -26975.1282 309.2123 116.5262 135.4164 311369.9106 -1.1639 -0.1049 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 183.796 -278.771 643.759 -278.771 -88.5932 -322.245 643.759 -322.245 -437.179 GPRESSURE: 42500 181.137 -136.168 531.385 -343.21 -92.5656 -305.001 578.267 -371.996 -418.185 PRESSAVG: 42500 -48.3776 -40.2252 12.9102 -40.2252 -36.8523 -23.7635 12.9102 -23.7635 4.51227 GPRESSAVG: 42500 -47.312 -43.5192 14.5943 -40.1529 -39.227 -25.3063 14.4741 -24.5164 2.88734 TIMING: 42500 CPU: 362.476, 0.00848497/step Wall: 362.476, 0.00848497/step, 0.135524 hours remaining, 3839.292969 MB of memory in use. ENERGY: 42500 1854.1453 10422.8021 6859.2684 84.0078 -67827.5973 -692.0998 0.0000 0.0000 21955.7204 -27343.7530 310.3197 -49299.4735 -27210.4527 309.8435 -113.9919 -109.8715 310894.5826 -26.9059 -27.8839 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 19.9582 34.0008 -230.366 34.0008 -423.739 -5.14406 -230.366 -5.14406 231.849 GPRESSURE: 43000 55.0324 -141.331 -170.766 134.589 -317.596 -37.9033 -130.08 -7.97282 164.341 PRESSAVG: 43000 80.2524 0.675969 -5.27621 0.675969 1.58938 -22.8007 -5.27621 -22.8007 1.13436 GPRESSAVG: 43000 80.4253 -1.12479 -5.56526 1.59209 1.25294 -23.211 -3.40823 -22.3735 1.43759 TIMING: 43000 CPU: 366.748, 0.00854349/step Wall: 366.748, 0.00854349/step, 0.135272 hours remaining, 3839.292969 MB of memory in use. ENERGY: 43000 1873.7647 10369.3660 6814.6482 86.5303 -67865.1872 -631.1295 0.0000 0.0000 22029.7458 -27322.2617 311.3659 -49352.0075 -27057.1344 309.9421 -57.3106 -32.7410 310991.8697 27.6587 27.7053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 LDB: ============= START OF LOAD BALANCING ============== 371.062 LDB: ============== END OF LOAD BALANCING =============== 371.063 LDB: =============== DONE WITH MIGRATION ================ 371.064 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 371.403 LDB: Largest compute 2918 load 0.039669 is 13.3% of average load 0.298903 LDB: Average compute 0.010229 is 3.4% of average load 0.298903 LDB: TIME 371.406 LOAD: AVG 0.298903 MAX 0.326543 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.29 MB LDB: TIME 371.408 LOAD: AVG 0.298903 MAX 0.326543 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3839.29 MB LDB: TIME 371.413 LOAD: AVG 0.298903 MAX 0.315314 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3839.29 MB LDB: ============== END OF LOAD BALANCING =============== 371.416 LDB: =============== DONE WITH MIGRATION ================ 371.419 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 43500 TO 310 KELVIN. PRESSURE: 43500 -371.342 342.488 -96.7345 342.488 367.169 -280.206 -96.7345 -280.206 -534.497 GPRESSURE: 43500 -441.025 355.111 -132.096 266.234 248.007 -453.29 -34.2304 -302.508 -398.509 PRESSAVG: 43500 -36.8539 28.2546 -1.4423 28.2546 54.595 -0.23175 -1.4423 -0.23175 0.0983162 GPRESSAVG: 43500 -36.209 29.3571 -2.44455 26.2809 54.2467 -0.528913 -1.06885 2.19453 1.23739 TIMING: 43500 CPU: 371.034, 0.00857178/step Wall: 371.034, 0.00857177/step, 0.134529 hours remaining, 3839.292969 MB of memory in use. ENERGY: 43500 1851.1200 10385.3046 6856.4278 86.3129 -68019.7525 -466.5262 0.0000 0.0000 21992.1498 -27314.9636 310.8345 -49307.1135 -27242.7018 310.4674 -179.5568 -197.1759 310913.2688 5.9465 6.4250 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 402.046 -99.0321 35.0497 -99.0321 224.179 -417.458 35.0497 -417.458 427.027 GPRESSURE: 44000 529.045 -50.666 77.477 -228.023 200.313 -440.413 87.259 -166.542 351.235 PRESSAVG: 44000 148.073 43.748 -63.7804 43.748 112.352 -27.1646 -63.7804 -27.1646 1.03386 GPRESSAVG: 44000 147.656 42.503 -63.275 45.0968 111.092 -25.7136 -63.0506 -27.0939 1.54975 TIMING: 44000 CPU: 375.303, 0.00853811/step Wall: 375.303, 0.00853811/step, 0.132815 hours remaining, 3839.292969 MB of memory in use. ENERGY: 44000 1840.9179 10206.2307 6893.4273 78.9535 -67927.3816 -672.8411 0.0000 0.0000 22094.1392 -27486.5542 312.2761 -49580.6934 -27320.9979 310.8788 351.0841 360.1976 309382.2141 87.1529 86.7660 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 497.431 -79.6147 -412.941 -79.6147 309.609 265.267 -412.941 265.267 -665.676 GPRESSURE: 44500 446.575 92.2278 -286.75 -142.043 301.807 285.799 -703.333 276.733 -507.768 PRESSAVG: 44500 60.0169 37.7251 -44.0886 37.7251 100.505 -12.3312 -44.0886 -12.3312 7.17073 GPRESSAVG: 44500 58.1467 36.4906 -44.4369 36.8318 102.226 -12.5772 -45.5519 -11.991 5.43818 TIMING: 44500 CPU: 379.539, 0.00847311/step Wall: 379.539, 0.00847311/step, 0.130627 hours remaining, 3839.292969 MB of memory in use. ENERGY: 44500 1869.1879 10233.3099 6949.7864 90.2024 -67885.8115 -629.8171 0.0000 0.0000 21888.4123 -27484.7297 309.3683 -49373.1420 -27343.3166 309.8557 47.1210 80.2044 309878.0446 55.8976 55.2702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 LDB: ============= START OF LOAD BALANCING ============== 384.685 LDB: ============== END OF LOAD BALANCING =============== 384.685 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 384.688 LDB: ============= START OF LOAD BALANCING ============== 385.025 LDB: Largest compute 2918 load 0.041880 is 14.0% of average load 0.298591 LDB: Average compute 0.010210 is 3.4% of average load 0.298591 LDB: TIME 385.028 LOAD: AVG 0.298591 MAX 0.322606 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.29 MB LDB: TIME 385.03 LOAD: AVG 0.298591 MAX 0.322606 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3839.29 MB LDB: TIME 385.035 LOAD: AVG 0.298591 MAX 0.314854 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3839.29 MB LDB: ============== END OF LOAD BALANCING =============== 385.038 LDB: =============== DONE WITH MIGRATION ================ 385.04 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 328.434 -154.674 -92.7349 -154.674 -214.612 390.575 -92.7349 390.575 -367.046 GPRESSURE: 45000 409.103 -215.286 -113.31 -58.231 -84.1225 370.496 399.862 226.464 -480.726 PRESSAVG: 45000 -54.7056 41.7935 32.4721 41.7935 36.2938 -15.6665 32.4721 -15.6665 -4.63635 GPRESSAVG: 45000 -55.1157 42.8131 33.5852 41.5712 38.8307 -17.4448 30.9621 -16.7149 -5.70587 TIMING: 45000 CPU: 383.806, 0.00853306/step Wall: 383.806, 0.00853306/step, 0.130366 hours remaining, 3839.292969 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 1867.6785 10333.5079 6863.5418 78.6150 -67940.2395 -646.6179 0.0000 0.0000 21856.3787 -27587.1354 308.9156 -49443.5142 -27424.7720 309.3961 -84.4081 -51.9151 310610.8245 -7.6827 -7.3303 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 587.275 -4.77055 54.708 -4.77055 53.8098 -499.102 54.708 -499.102 498.682 GPRESSURE: 45500 649.543 289.178 -24.6559 8.27514 121.412 -605.292 61.5377 -362.489 419.439 PRESSAVG: 45500 -29.7343 39.3055 13.1376 39.3055 -1.64025 -2.21425 13.1376 -2.21425 2.73832 GPRESSAVG: 45500 -30.523 39.257 14.4629 39.4316 -3.09024 -2.08453 13.2648 0.382517 2.19699 TIMING: 45500 CPU: 388.015, 0.00841839/step Wall: 388.015, 0.00841839/step, 0.127445 hours remaining, 3839.292969 MB of memory in use. ENERGY: 45500 1806.2004 10343.5768 6814.7937 92.6599 -67927.0261 -516.0023 0.0000 0.0000 22175.6546 -27210.1430 313.4282 -49385.7976 -26925.5014 309.8018 379.9222 396.7980 311310.6742 -9.5454 -10.4721 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 -764.721 -336.985 -227.247 -336.985 -194.319 183.032 -227.247 183.032 -291.585 GPRESSURE: 46000 -666.632 -174.033 -221.845 -234.12 -268.268 100.86 -113.468 261.018 -279.506 PRESSAVG: 46000 -61.8162 -8.43038 -28.0944 -8.43038 73.4306 19.1169 -28.0944 19.1169 -6.944 GPRESSAVG: 46000 -62.4921 -5.9243 -28.2276 -11.8351 75.4725 18.177 -26.2857 20.7624 -4.92493 TIMING: 46000 CPU: 392.255, 0.00847958/step Wall: 392.255, 0.00847959/step, 0.127194 hours remaining, 3839.292969 MB of memory in use. ENERGY: 46000 1998.8425 10364.9428 6842.9536 93.6218 -67891.3591 -677.3022 0.0000 0.0000 22004.9765 -27263.3241 311.0158 -49268.3006 -27051.8423 310.7543 -416.8747 -404.8021 310546.5148 1.5568 2.6852 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 165.049 199.028 22.5561 199.028 -17.5617 202.446 22.5561 202.446 -81.4866 GPRESSURE: 46500 -35.9459 200.272 -30.1174 136.17 124.385 87.1646 200.284 160.968 60.8817 PRESSAVG: 46500 38.7177 57.6264 -45.7487 57.6264 -60.2958 21.0178 -45.7487 21.0178 10.2163 GPRESSAVG: 46500 40.034 58.7961 -46.5384 55.1827 -62.3514 22.3552 -46.2997 20.5166 9.81775 TIMING: 46500 CPU: 396.48, 0.00845057/step Wall: 396.48, 0.00845057/step, 0.125585 hours remaining, 3839.292969 MB of memory in use. ENERGY: 46500 1890.6948 10107.3302 6874.8199 82.1108 -67785.2910 -637.3048 0.0000 0.0000 21974.4723 -27493.1677 310.5847 -49467.6401 -27285.1848 309.8575 22.0003 49.7735 311536.7586 -3.7873 -4.1666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 LDB: ============= START OF LOAD BALANCING ============== 398.238 LDB: ============== END OF LOAD BALANCING =============== 398.238 LDB: =============== DONE WITH MIGRATION ================ 398.239 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 398.578 LDB: Largest compute 1106 load 0.041589 is 14.0% of average load 0.297516 LDB: Average compute 0.010202 is 3.4% of average load 0.297516 LDB: TIME 398.581 LOAD: AVG 0.297516 MAX 0.324081 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3839.29 MB LDB: TIME 398.583 LOAD: AVG 0.297516 MAX 0.324081 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3839.29 MB LDB: TIME 398.588 LOAD: AVG 0.297516 MAX 0.313668 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3839.29 MB LDB: ============== END OF LOAD BALANCING =============== 398.59 LDB: =============== DONE WITH MIGRATION ================ 398.592 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 23.7928 -536.825 108.281 -536.825 -138.48 20.7942 108.281 20.7942 -106.444 GPRESSURE: 47000 -96.7451 -437.432 22.5522 -373.823 -20.9482 -45.9538 -50.9217 -15.1054 -123.391 PRESSAVG: 47000 0.00378803 18.1729 -88.693 18.1729 -9.72753 -13.9979 -88.693 -13.9979 12.8116 GPRESSAVG: 47000 0.152074 19.2432 -87.9516 17.0047 -8.6343 -15.4673 -85.3052 -14.5319 11.7754 TIMING: 47000 CPU: 400.936, 0.00891167/step Wall: 400.936, 0.00891167/step, 0.1312 hours remaining, 3839.292969 MB of memory in use. ENERGY: 47000 1877.7754 10356.0333 6830.1781 73.3177 -67868.3209 -594.6210 0.0000 0.0000 22011.7056 -27313.9317 311.1109 -49325.6372 -27057.3248 309.1170 -73.7103 -80.3614 312199.7543 1.0293 1.0977 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 -631.722 -32.7493 -17.3466 -32.7493 -384.05 -78.7655 -17.3466 -78.7655 -385.653 GPRESSURE: 47500 -436.025 51.6107 86.8143 119.959 -433.291 19.6952 -212.329 -12.3135 -415.352 PRESSAVG: 47500 -7.24548 26.8837 1.83318 26.8837 7.3984 -29.753 1.83318 -29.753 10.7275 GPRESSAVG: 47500 -7.3508 28.9432 1.90453 26.1803 6.71087 -29.8073 2.35463 -30.5571 10.5293 TIMING: 47500 CPU: 405.158, 0.00844443/step Wall: 405.158, 0.00844443/step, 0.123148 hours remaining, 3845.292969 MB of memory in use. ENERGY: 47500 1898.4413 10321.2404 6910.7977 95.1690 -67807.9194 -689.6812 0.0000 0.0000 21938.8079 -27333.1442 310.0806 -49271.9521 -27083.4764 308.8831 -467.1420 -428.2226 312654.9991 3.6268 3.2965 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 482.414 -53.4818 -153.132 -53.4818 -510.577 -15.5802 -153.132 -15.5802 114.032 GPRESSURE: 48000 433.198 -135.76 -172.918 128.517 -494.063 -137.597 -235.018 -170.998 142.536 PRESSAVG: 48000 -20.6768 29.8886 -35.1646 29.8886 4.92368 9.9457 -35.1646 9.9457 13.1468 GPRESSAVG: 48000 -22.222 28.463 -38.397 30.4658 6.44179 10.9321 -34.7038 10.956 13.6933 TIMING: 48000 CPU: 409.423, 0.00853029/step Wall: 409.423, 0.00853029/step, 0.123215 hours remaining, 3845.292969 MB of memory in use. ENERGY: 48000 1898.2501 10458.5247 6892.5078 88.3330 -67724.0895 -735.2478 0.0000 0.0000 21931.4381 -27190.2836 309.9765 -49121.7217 -27031.1651 310.9513 28.6232 27.2238 312292.1342 -0.8688 -0.6956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 LDB: ============= START OF LOAD BALANCING ============== 412.028 LDB: ============== END OF LOAD BALANCING =============== 412.028 LDB: =============== DONE WITH MIGRATION ================ 412.029 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 412.37 LDB: Largest compute 1106 load 0.040011 is 13.4% of average load 0.298118 LDB: Average compute 0.010206 is 3.4% of average load 0.298118 LDB: TIME 412.373 LOAD: AVG 0.298118 MAX 0.328071 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.29 MB LDB: TIME 412.375 LOAD: AVG 0.298118 MAX 0.328071 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3845.29 MB LDB: TIME 412.38 LOAD: AVG 0.298118 MAX 0.314493 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3845.29 MB LDB: ============== END OF LOAD BALANCING =============== 412.383 LDB: =============== DONE WITH MIGRATION ================ 412.385 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 5.31159 29.31 -237.164 29.31 -407.247 130.417 -237.164 130.417 -314.729 GPRESSURE: 48500 199.929 50.5923 -60.6037 -26.8829 -480.509 77.7324 -375.736 119.207 -345.441 PRESSAVG: 48500 9.83589 129.798 16.8965 129.798 52.6011 7.60742 16.8965 7.60742 -11.9939 GPRESSAVG: 48500 9.55638 130.047 15.071 129.218 53.1154 6.53109 15.8139 7.32787 -11.9865 TIMING: 48500 CPU: 413.675, 0.00850308/step Wall: 413.675, 0.00850308/step, 0.121641 hours remaining, 3845.292969 MB of memory in use. ENERGY: 48500 1900.6604 10360.7168 6865.0407 91.5546 -67765.0062 -618.3703 0.0000 0.0000 22122.9153 -27042.4886 312.6828 -49165.4039 -26799.7942 310.7689 -238.8880 -208.6737 311786.2804 16.8144 16.8951 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 450.464 2.17779 224.134 2.17779 -184.257 65.8883 224.134 65.8883 624.049 GPRESSURE: 49000 576.618 102.934 344.034 -185.404 -208.266 -52.0365 144.991 -18.9949 486.832 PRESSAVG: 49000 17.2559 99.6412 39.6541 99.6412 -31.2527 -5.09689 39.6541 -5.09689 -27.7772 GPRESSAVG: 49000 17.2173 100.669 39.7608 99.9883 -31.1338 -6.52784 41.1174 -3.43039 -25.8105 TIMING: 49000 CPU: 417.906, 0.00846184/step Wall: 417.906, 0.00846184/step, 0.119876 hours remaining, 3845.292969 MB of memory in use. ENERGY: 49000 1887.8835 10311.6347 6874.3842 87.7884 -67875.6625 -330.4675 0.0000 0.0000 21880.6962 -27163.7429 309.2593 -49044.4391 -27040.6398 312.0006 296.7518 285.0613 311354.5265 -13.9247 -13.2423 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 272.324 -28.705 -454.219 -28.705 118.775 -278.544 -454.219 -278.544 -50.285 GPRESSURE: 49500 292.328 140.614 -399.396 -33.1053 178.867 -291.594 -285.819 -244.859 -92.5184 PRESSAVG: 49500 13.0548 15.6062 55.904 15.6062 8.56217 9.13625 55.904 9.13625 9.1997 GPRESSAVG: 49500 12.6888 13.669 55.5001 17.7696 8.72394 9.33841 55.7605 6.41359 7.29566 TIMING: 49500 CPU: 422.169, 0.00852672/step Wall: 422.169, 0.00852672/step, 0.119611 hours remaining, 3845.292969 MB of memory in use. ENERGY: 49500 1901.1659 10279.0726 6881.0744 77.1516 -67677.4989 -663.7206 0.0000 0.0000 21734.0912 -27468.6640 307.1872 -49202.7552 -27421.7930 309.6892 113.6048 126.2258 310653.9695 10.2722 9.5695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 LDB: ============= START OF LOAD BALANCING ============== 425.61 LDB: ============== END OF LOAD BALANCING =============== 425.61 LDB: =============== DONE WITH MIGRATION ================ 425.611 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 425.949 LDB: Largest compute 1106 load 0.039232 is 13.1% of average load 0.298491 LDB: Average compute 0.010234 is 3.4% of average load 0.298491 LDB: TIME 425.952 LOAD: AVG 0.298491 MAX 0.325177 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.29 MB LDB: TIME 425.955 LOAD: AVG 0.298491 MAX 0.325177 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3845.29 MB LDB: TIME 425.959 LOAD: AVG 0.298491 MAX 0.31484 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3845.29 MB LDB: ============== END OF LOAD BALANCING =============== 425.961 LDB: =============== DONE WITH MIGRATION ================ 425.963 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 232.076 231.371 -373.773 231.371 -67.6704 -175.953 -373.773 -175.953 196.127 GPRESSURE: 50000 111.335 177.869 -361.485 271.024 49.6292 -196.743 -354.074 -251.926 347.977 PRESSAVG: 50000 -18.1799 -4.05211 -72.5188 -4.05211 77.0133 -52.2868 -72.5188 -52.2868 3.97227 GPRESSAVG: 50000 -17.9766 -6.14365 -73.4479 -2.77502 74.4431 -53.9585 -72.4039 -51.602 3.55048 TIMING: 50000 CPU: 426.407, 0.00847691/step Wall: 426.407, 0.00847691/step, 0.117735 hours remaining, 3845.292969 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 1878.3801 10480.6415 6811.5816 86.0060 -67874.6714 -640.4836 0.0000 0.0000 22192.3176 -27066.2282 313.6637 -49258.5458 -26661.0509 308.4368 120.1774 169.6470 310792.7558 20.9352 20.0057 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 8.99077 75.8237 -227.757 75.8237 -113.163 -88.8695 -227.757 -88.8695 -480.732 GPRESSURE: 50500 41.6345 25.1581 -122.289 220.124 -65.9811 -234.235 -433.017 -41.9359 -484.053 PRESSAVG: 50500 13.7593 44.0027 -19.227 44.0027 20.6285 54.532 -19.227 54.532 -3.64571 GPRESSAVG: 50500 13.4877 44.601 -19.6761 42.0296 20.9799 50.4584 -19.184 55.0889 -3.71519 TIMING: 50500 CPU: 430.629, 0.00844361/step Wall: 430.629, 0.00844361/step, 0.1161 hours remaining, 3845.292969 MB of memory in use. ENERGY: 50500 1963.5473 10298.0402 6883.2967 81.4893 -67686.4664 -604.1349 0.0000 0.0000 22070.4018 -26993.8260 311.9406 -49064.2278 -26768.9747 311.8079 -194.9683 -169.4665 310797.6210 10.2474 10.2508 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 -427.242 338.303 -43.5981 338.303 -216.273 489.722 -43.5981 489.722 262.661 GPRESSURE: 51000 -312.05 437.127 -83.6179 256.804 -318.487 620.433 -90.7198 288.241 417.182 PRESSAVG: 51000 -114.11 45.4443 -64.4015 45.4443 -0.61118 63.2321 -64.4015 63.2321 -1.78816 GPRESSAVG: 51000 -114.326 47.1295 -64.9368 45.6298 0.52208 63.1621 -68.1851 63.2133 -1.15206 TIMING: 51000 CPU: 434.891, 0.00852426/step Wall: 434.891, 0.00852426/step, 0.116025 hours remaining, 3845.292969 MB of memory in use. ENERGY: 51000 1814.0829 10375.4291 6870.8029 78.8373 -67355.3135 -833.8719 0.0000 0.0000 21897.7456 -27152.2876 309.5002 -49050.0332 -27057.9360 311.7620 -126.9512 -71.1181 310472.9177 -38.8366 -38.3186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 LDB: ============= START OF LOAD BALANCING ============== 439.202 LDB: ============== END OF LOAD BALANCING =============== 439.202 LDB: =============== DONE WITH MIGRATION ================ 439.203 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 439.545 LDB: Largest compute 1106 load 0.038732 is 12.9% of average load 0.299181 LDB: Average compute 0.010227 is 3.4% of average load 0.299181 LDB: TIME 439.548 LOAD: AVG 0.299181 MAX 0.32484 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.29 MB LDB: TIME 439.551 LOAD: AVG 0.299181 MAX 0.32484 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3845.29 MB LDB: TIME 439.555 LOAD: AVG 0.299181 MAX 0.315565 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3845.29 MB LDB: ============== END OF LOAD BALANCING =============== 439.557 LDB: =============== DONE WITH MIGRATION ================ 439.559 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES REASSIGNING VELOCITIES AT STEP 51500 TO 310 KELVIN. PRESSURE: 51500 -89.849 226.197 315.412 226.197 232.022 403.208 315.412 403.208 43.3618 GPRESSURE: 51500 -78.7659 19.9758 154.705 284.064 218.473 379.806 159.715 547.142 123.39 PRESSAVG: 51500 -0.60462 69.7706 17.6776 69.7706 67.5749 52.1006 17.6776 52.1006 -2.81392 GPRESSAVG: 51500 -1.2738 70.8409 17.7394 70.3872 67.043 53.537 16.0704 54.0637 -1.03139 TIMING: 51500 CPU: 439.175, 0.00856742/step Wall: 439.175, 0.00856742/step, 0.115422 hours remaining, 3845.292969 MB of memory in use. ENERGY: 51500 1881.5663 10267.4589 6904.8440 93.1351 -67500.4692 -680.0047 0.0000 0.0000 22028.6282 -27004.8414 311.3501 -49033.4696 -26792.8350 310.3422 61.8450 87.6990 311686.6318 21.3854 21.5793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 52000 TO 310 KELVIN. PRESSURE: 52000 -317.24 -8.80228 280.825 -8.80228 -179.981 103.658 280.825 103.658 10.6194 GPRESSURE: 52000 -191.536 -154.537 257.967 -139.306 -103.056 157.485 129.198 3.3039 -95.3633 PRESSAVG: 52000 -61.8914 25.9537 15.624 25.9537 45.9315 64.6875 15.624 64.6875 -19.3001 GPRESSAVG: 52000 -64.6343 25.9111 15.8781 25.0277 44.1011 65.4145 15.7733 61.9238 -19.7791 TIMING: 52000 CPU: 443.469, 0.00858802/step Wall: 443.469, 0.00858802/step, 0.114507 hours remaining, 3845.292969 MB of memory in use. ENERGY: 52000 1914.5983 10478.8482 6877.4011 86.9804 -67889.3694 -536.4502 0.0000 0.0000 21833.4908 -27234.5009 308.5921 -49067.9916 -27144.5798 311.1206 -162.2003 -129.9852 311427.8283 -11.7533 -13.4375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 REASSIGNING VELOCITIES AT STEP 52500 TO 310 KELVIN. PRESSURE: 52500 186.353 50.6872 -172.045 50.6872 -736.221 208.024 -172.045 208.024 575.537 GPRESSURE: 52500 203.215 -140.119 -97.604 -77.6554 -624.65 212.402 -256.446 21.6128 398.616 PRESSAVG: 52500 -46.4684 20.4453 30.0148 20.4453 -16.6438 114.094 30.0148 114.094 6.42649 GPRESSAVG: 52500 -46.639 19.8222 29.4473 19.8219 -17.2526 113.017 29.876 112.233 6.06806 TIMING: 52500 CPU: 447.714, 0.00849035/step Wall: 447.714, 0.00849035/step, 0.112026 hours remaining, 3845.292969 MB of memory in use. ENERGY: 52500 1865.8091 10394.1847 6773.2706 75.8516 -67701.1193 -558.2665 0.0000 0.0000 21767.7359 -27382.5340 307.6627 -49150.2699 -27281.4444 309.7535 8.5563 -7.6060 312160.0055 -18.8952 -19.2745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 452.848 LDB: ============== END OF LOAD BALANCING =============== 452.849 LDB: =============== DONE WITH MIGRATION ================ 452.849 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 453.191 LDB: Largest compute 454 load 0.039846 is 13.3% of average load 0.299027 LDB: Average compute 0.010223 is 3.4% of average load 0.299027 LDB: TIME 453.193 LOAD: AVG 0.299027 MAX 0.325747 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3845.29 MB LDB: TIME 453.196 LOAD: AVG 0.299027 MAX 0.325747 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3845.29 MB LDB: TIME 453.201 LOAD: AVG 0.299027 MAX 0.315413 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3845.29 MB LDB: ============== END OF LOAD BALANCING =============== 453.204 LDB: =============== DONE WITH MIGRATION ================ 453.207 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 258.85 -82.6296 -371.38 -82.6296 -109.504 -346.273 -371.38 -346.273 -409.005 GPRESSURE: 53000 103.36 4.39972 -219.592 -93.7306 -27.2643 -296.57 -411.211 -145.36 -207.178 PRESSAVG: 53000 11.4736 -31.8433 -12.567 -31.8433 19.8176 12.0873 -12.567 12.0873 -1.20191 GPRESSAVG: 53000 11.2947 -31.9435 -9.0534 -30.4186 21.7539 13.4456 -14.2378 13.1389 -2.20881 TIMING: 53000 CPU: 451.974, 0.00851934/step Wall: 451.974, 0.00851934/step, 0.111225 hours remaining, 3845.292969 MB of memory in use. ENERGY: 53000 1820.0640 10356.8920 6897.7876 85.8890 -67840.6257 -465.0232 0.0000 0.0000 21974.8995 -27170.1168 310.5907 -49145.0163 -26974.7365 308.6394 -86.5532 -43.6939 310940.9879 10.0298 10.2800 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 REASSIGNING VELOCITIES AT STEP 53500 TO 310 KELVIN. PRESSURE: 53500 157.204 -285.562 -50.6236 -285.562 317.93 -394.434 -50.6236 -394.434 -277.113 GPRESSURE: 53500 240.81 -345.834 134.158 -201.423 325.153 -390.92 -88.3558 -198.442 -260.393 PRESSAVG: 53500 30.5937 -8.59367 -8.23132 -8.59367 -2.5584 34.6395 -8.23132 34.6395 -0.783686 GPRESSAVG: 53500 30.6899 -8.3816 -6.2457 -8.59476 -1.13406 36.5425 -6.97138 34.9134 -0.659699 TIMING: 53500 CPU: 456.208, 0.00846746/step Wall: 456.208, 0.00846746/step, 0.109371 hours remaining, 3845.292969 MB of memory in use. ENERGY: 53500 1942.8152 10367.7040 6901.8060 77.0187 -67652.6546 -704.1834 0.0000 0.0000 21897.9973 -27169.4969 309.5038 -49067.4942 -27000.2201 310.4625 66.0067 101.8566 309937.7675 9.0839 9.6320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 54000 TO 310 KELVIN. PRESSURE: 54000 1095.76 19.5373 -136.535 19.5373 232.174 -440.064 -136.535 -440.064 567.326 GPRESSURE: 54000 970.556 55.2176 -39.2844 -37.8385 173.775 -588.496 -102.102 -267.585 758.026 PRESSAVG: 54000 111.954 -25.7958 -3.69315 -25.7958 19.0836 68.5703 -3.69315 68.5703 -3.01417 GPRESSAVG: 54000 112.146 -23.1829 -4.71535 -24.7934 20.3852 69.3216 -4.65253 68.2749 -4.00812 TIMING: 54000 CPU: 460.44, 0.00846474/step Wall: 460.44, 0.00846474/step, 0.108161 hours remaining, 3851.292969 MB of memory in use. ENERGY: 54000 1898.1300 10329.3925 6883.8581 87.6520 -68003.1927 -310.3522 0.0000 0.0000 22044.3123 -27070.2001 311.5718 -49114.5124 -26910.8368 311.9526 631.7538 634.1191 310909.0009 42.6744 42.8410 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 269.499 238.12 -9.14872 238.12 832.449 328.344 -9.14872 328.344 212.764 GPRESSURE: 54500 216.957 213.387 -311.52 252.785 770.519 375.919 -220.104 443.364 367.003 PRESSAVG: 54500 187.495 -48.023 -46.188 -48.023 119.167 2.85027 -46.188 2.85027 16.7599 GPRESSAVG: 54500 186.805 -45.8367 -46.3504 -47.3328 121.602 2.96532 -46.4942 1.49618 16.3208 TIMING: 54500 CPU: 464.719, 0.00855809/step Wall: 464.719, 0.00855809/step, 0.108165 hours remaining, 3851.292969 MB of memory in use. ENERGY: 54500 1830.3204 10486.2099 6843.3595 89.0275 -67864.1907 -529.0678 0.0000 0.0000 21963.0933 -27181.2479 310.4239 -49144.3412 -27047.0609 311.7497 438.2373 451.4930 311843.6589 107.8074 108.2425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54500 LDB: ============= START OF LOAD BALANCING ============== 466.477 LDB: ============== END OF LOAD BALANCING =============== 466.477 LDB: =============== DONE WITH MIGRATION ================ 466.479 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 466.821 LDB: Largest compute 2971 load 0.042080 is 14.1% of average load 0.298024 LDB: Average compute 0.010198 is 3.4% of average load 0.298024 LDB: TIME 466.824 LOAD: AVG 0.298024 MAX 0.328558 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 466.826 LOAD: AVG 0.298024 MAX 0.328558 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 466.831 LOAD: AVG 0.298024 MAX 0.314349 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 466.833 LDB: =============== DONE WITH MIGRATION ================ 466.835 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 458.721 -182.834 168.75 -182.834 171.635 87.6849 168.75 87.6849 896.168 GPRESSURE: 55000 565.243 -64.9459 -45.6368 -282.452 137.892 -171.63 64.239 108.958 924.94 PRESSAVG: 55000 180.565 16.024 -39.5226 16.024 65.2598 35.8898 -39.5226 35.8898 -3.10408 GPRESSAVG: 55000 180.57 16.3502 -38.7939 16.5113 65.6757 34.8753 -41.0195 37.0332 -5.31195 TIMING: 55000 CPU: 468.965, 0.00849196/step Wall: 468.965, 0.00849196/step, 0.10615 hours remaining, 3851.292969 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 1834.4175 10351.9466 6860.4863 81.4290 -67851.0476 -446.4105 0.0000 0.0000 21893.3192 -27275.8595 309.4377 -49169.1787 -27155.8860 311.0205 508.8414 542.6918 310960.4603 80.9068 80.3112 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 -228.465 130.824 309.896 130.824 228.644 171.655 309.896 171.655 -487.428 GPRESSURE: 55500 -265.957 227.254 326.575 194.989 259.567 369.22 211.351 -188.606 -462.122 PRESSAVG: 55500 73.3487 48.9975 -50.5592 48.9975 89.6998 48.9439 -50.5592 48.9439 0.364606 GPRESSAVG: 55500 71.5165 48.8919 -51.3357 46.7673 91.199 49.7101 -48.6755 47.5103 2.87455 TIMING: 55500 CPU: 473.213, 0.0084957/step Wall: 473.213, 0.0084957/step, 0.105016 hours remaining, 3851.292969 MB of memory in use. ENERGY: 55500 1908.3514 10392.1879 6879.4519 73.3504 -68085.3327 -554.0829 0.0000 0.0000 22065.8719 -27320.2022 311.8765 -49386.0740 -27296.2653 311.5480 -162.4161 -156.1707 310726.2771 54.4710 55.1967 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 -39.9305 -172.85 28.3889 -172.85 247.125 224.374 28.3889 224.374 54.7142 GPRESSURE: 56000 -7.19322 -157.457 -21.6053 -95.2827 228.809 92.6381 263.543 216.276 41.9963 PRESSAVG: 56000 32.6029 56.3565 -1.87724 56.3565 33.0747 11.954 -1.87724 11.954 -13.2637 GPRESSAVG: 56000 33.0076 54.984 -3.6241 56.7277 35.6794 12.9483 -0.861371 13.0568 -12.1192 TIMING: 56000 CPU: 477.506, 0.0085858/step Wall: 477.506, 0.0085858/step, 0.104938 hours remaining, 3851.292969 MB of memory in use. ENERGY: 56000 1821.2522 10370.7693 6845.4142 71.1169 -67974.7067 -547.5629 0.0000 0.0000 21985.2294 -27428.4877 310.7367 -49413.7170 -27302.4528 309.9602 87.3029 87.8707 310463.8407 17.4713 18.8559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 LDB: ============= START OF LOAD BALANCING ============== 480.101 LDB: ============== END OF LOAD BALANCING =============== 480.101 LDB: =============== DONE WITH MIGRATION ================ 480.103 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 480.438 LDB: Largest compute 2918 load 0.039396 is 13.2% of average load 0.299343 LDB: Average compute 0.010230 is 3.4% of average load 0.299343 LDB: TIME 480.441 LOAD: AVG 0.299343 MAX 0.323746 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 480.444 LOAD: AVG 0.299343 MAX 0.323746 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 480.448 LOAD: AVG 0.299343 MAX 0.315658 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 480.45 LDB: =============== DONE WITH MIGRATION ================ 480.452 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 534.625 -54.6597 -39.653 -54.6597 143.097 276.215 -39.653 276.215 156.991 GPRESSURE: 56500 462.851 -29.6639 -131.956 59.1135 142.483 91.1795 151.337 217.616 288.824 PRESSAVG: 56500 74.7454 -20.3032 -74.3735 -20.3032 23.7685 7.95433 -74.3735 7.95433 26.8678 GPRESSAVG: 56500 75.4756 -20.9911 -73.6927 -20.8434 23.7362 7.68814 -75.1755 8.31135 24.6945 TIMING: 56500 CPU: 481.786, 0.00856053/step Wall: 481.786, 0.00856053/step, 0.10344 hours remaining, 3851.292969 MB of memory in use. ENERGY: 56500 1858.5315 10528.5682 6928.3045 92.1278 -67917.8578 -498.6751 0.0000 0.0000 21967.8166 -27041.1843 310.4906 -49009.0008 -26850.5593 310.7531 278.2376 298.0527 310960.3566 41.7939 41.3021 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 162.105 402.204 272.071 402.204 -31.6423 194.88 272.071 194.88 -675.318 GPRESSURE: 57000 108.769 511.868 278.39 256.119 -24.6664 -61.0438 226.75 169.358 -588.53 PRESSAVG: 57000 30.857 10.7972 -80.5083 10.7972 113.109 -46.7075 -80.5083 -46.7075 -1.34057 GPRESSAVG: 57000 29.4844 8.71388 -79.4408 9.62257 113.168 -44.5142 -81.5969 -46.944 -0.678273 TIMING: 57000 CPU: 486.114, 0.00865598/step Wall: 486.114, 0.00865598/step, 0.103391 hours remaining, 3851.292969 MB of memory in use. ENERGY: 57000 1851.5617 10320.6036 6888.0899 90.3598 -67841.4328 -662.6060 0.0000 0.0000 21810.8642 -27542.5596 308.2723 -49353.4238 -27491.9487 311.2764 -181.6182 -168.1425 310050.8570 47.5418 47.3249 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 385.557 -18.9412 -35.7787 -18.9412 546.546 -113.442 -35.7787 -113.442 902.392 GPRESSURE: 57500 426.31 -87.3354 -22.8707 -121.742 634.701 -49.0886 -141.621 -42.5447 844.866 PRESSAVG: 57500 -127.722 28.0248 -72.7812 28.0248 -150.15 -24.1278 -72.7812 -24.1278 6.56454 GPRESSAVG: 57500 -126.992 28.287 -74.2958 27.0883 -147.606 -23.0606 -73.1444 -23.3754 6.66108 TIMING: 57500 CPU: 490.403, 0.00857739/step Wall: 490.403, 0.00857739/step, 0.101261 hours remaining, 3851.292969 MB of memory in use. ENERGY: 57500 1835.8811 10237.1952 6851.3519 79.8593 -67808.5463 -526.2958 0.0000 0.0000 22031.2708 -27299.2838 311.3875 -49330.5546 -27070.9097 308.2739 611.4986 635.2922 310220.7641 -90.4356 -89.3125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57500 LDB: ============= START OF LOAD BALANCING ============== 493.881 LDB: ============== END OF LOAD BALANCING =============== 493.881 LDB: =============== DONE WITH MIGRATION ================ 493.883 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 494.224 LDB: Largest compute 1106 load 0.038815 is 13.0% of average load 0.297702 LDB: Average compute 0.010204 is 3.4% of average load 0.297702 LDB: TIME 494.227 LOAD: AVG 0.297702 MAX 0.328349 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 494.229 LOAD: AVG 0.297702 MAX 0.328349 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 494.234 LOAD: AVG 0.297702 MAX 0.313854 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 494.236 LDB: =============== DONE WITH MIGRATION ================ 494.239 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 -260.729 -186.555 289.325 -186.555 120.435 167.311 289.325 167.311 483.439 GPRESSURE: 58000 -133.789 -295.228 275.483 -134.489 143.222 232.961 245.244 181.168 438.823 PRESSAVG: 58000 -79.2009 -18.7802 -44.7616 -18.7802 -54.1908 -25.4982 -44.7616 -25.4982 0.214145 GPRESSAVG: 58000 -77.3123 -17.7839 -47.0354 -17.9584 -54.1204 -25.9021 -45.0151 -24.2624 0.149032 TIMING: 58000 CPU: 494.7, 0.00859448/step Wall: 494.7, 0.00859448/step, 0.100269 hours remaining, 3851.292969 MB of memory in use. ENERGY: 58000 1861.0135 10274.2051 6790.0823 92.3125 -67787.5155 -498.7506 0.0000 0.0000 22100.5042 -27168.1485 312.3660 -49268.6526 -26917.1464 309.6528 114.3820 149.4190 312809.9407 -44.3925 -43.7612 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 179.672 -353.349 80.6352 -353.349 -38.5304 -349.343 80.6352 -349.343 -318.173 GPRESSURE: 58500 254.325 -276.161 116.494 -150.298 -120.083 -463.394 148.676 -226.253 -237.846 PRESSAVG: 58500 -34.7911 5.4763 -25.1389 5.4763 -119.838 -69.6661 -25.1389 -69.6661 6.35637 GPRESSAVG: 58500 -36.4192 6.52244 -27.1074 5.89517 -120.317 -69.8872 -24.8988 -69.7668 6.53525 TIMING: 58500 CPU: 498.956, 0.00851196/step Wall: 498.956, 0.00851196/step, 0.098124 hours remaining, 3851.292969 MB of memory in use. ENERGY: 58500 1827.8305 10370.6816 6849.7269 84.2018 -67768.6867 -587.3589 0.0000 0.0000 22020.8692 -27202.7355 311.2405 -49223.6047 -27019.1265 310.7516 -59.0104 -34.5345 311351.2954 -49.4241 -50.0670 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 -455.046 -417.835 -586.18 -417.835 -424.604 133.449 -586.18 133.449 -177.219 GPRESSURE: 59000 -370.236 -331.824 -378.74 -328.572 -331.345 236.236 -435.523 76.3996 -309.224 PRESSAVG: 59000 -15.857 -42.5165 13.4086 -42.5165 -63.775 -81.8217 13.4086 -81.8217 5.40993 GPRESSAVG: 59000 -15.6672 -43.2456 11.4552 -44.7819 -64.2453 -81.2292 13.088 -80.7631 6.14117 TIMING: 59000 CPU: 503.187, 0.00846273/step Wall: 503.187, 0.00846273/step, 0.0963811 hours remaining, 3851.292969 MB of memory in use. ENERGY: 59000 1877.5464 10161.3563 6873.6626 82.1840 -67681.6575 -720.8756 0.0000 0.0000 21919.4755 -27488.3083 309.8074 -49407.7838 -27355.9696 309.7393 -352.2894 -336.9348 311507.8326 -24.7407 -24.5904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 LDB: ============= START OF LOAD BALANCING ============== 507.453 LDB: ============== END OF LOAD BALANCING =============== 507.453 LDB: =============== DONE WITH MIGRATION ================ 507.455 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 507.792 LDB: Largest compute 134 load 0.038398 is 12.9% of average load 0.298048 LDB: Average compute 0.010206 is 3.4% of average load 0.298048 LDB: TIME 507.795 LOAD: AVG 0.298048 MAX 0.322969 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 507.797 LOAD: AVG 0.298048 MAX 0.322969 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 507.801 LOAD: AVG 0.298048 MAX 0.314421 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 507.804 LDB: =============== DONE WITH MIGRATION ================ 507.805 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 -47.6131 -93.3366 -459.454 -93.3366 70.4462 -15.2893 -459.454 -15.2893 944.772 GPRESSURE: 59500 175.39 38.7064 -289.63 -149.227 87.6297 -161.196 -421.674 -349.216 744.726 PRESSAVG: 59500 1.54998 -102.174 15.3587 -102.174 -132.942 9.93209 15.3587 9.93209 -11.1213 GPRESSAVG: 59500 1.31413 -104.637 16.0021 -102.675 -132.681 11.7243 15.0322 5.34222 -10.7717 TIMING: 59500 CPU: 507.408, 0.00844101/step Wall: 507.408, 0.00844101/step, 0.0949614 hours remaining, 3851.292969 MB of memory in use. ENERGY: 59500 1839.8646 10289.7018 6872.9876 93.4172 -67771.1189 -658.9785 0.0000 0.0000 21984.1873 -27349.9389 310.7220 -49334.1262 -27214.5570 310.3155 322.5350 335.9150 310777.8098 -47.5045 -47.3795 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 297.596 -123.609 -390.302 -123.609 -214.982 124.901 -390.302 124.901 -72.7235 GPRESSURE: 60000 350.685 -161.885 -403.429 -271.78 -177.643 73.9817 -313.787 258.44 -73.5062 PRESSAVG: 60000 55.8278 -76.2537 19.9149 -76.2537 -117.815 26.6346 19.9149 26.6346 2.83551 GPRESSAVG: 60000 54.5598 -78.4114 20.3087 -76.8741 -116.853 26.3468 20.806 27.3302 4.23595 TIMING: 60000 CPU: 511.631, 0.00844606/step Wall: 511.631, 0.00844606/step, 0.0938451 hours remaining, 3851.292969 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 1889.7703 10391.1221 6880.9449 72.8542 -67608.4561 -696.5554 0.0000 0.0000 22087.8030 -26982.5170 312.1865 -49070.3200 -26726.4330 310.7815 3.2971 33.1787 311679.7372 -19.7174 -19.3524 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 102.755 -145.287 323.526 -145.287 -289.29 -109.999 323.526 -109.999 495.036 GPRESSURE: 60500 -44.5928 39.3966 206.715 -252.771 -175.719 -11.4764 60.2148 105.692 531.795 PRESSAVG: 60500 82.1359 8.54168 -33.7201 8.54168 -161.169 4.18624 -33.7201 4.18624 4.09719 GPRESSAVG: 60500 82.1641 7.52961 -34.1453 10.1545 -162.048 3.29148 -33.7328 3.63013 5.25646 TIMING: 60500 CPU: 515.854, 0.00844689/step Wall: 515.854, 0.00844689/step, 0.0926812 hours remaining, 3851.292969 MB of memory in use. ENERGY: 60500 1875.1368 10349.7834 6895.1921 78.6742 -67668.3873 -618.0526 0.0000 0.0000 21934.7942 -27152.8592 310.0239 -49087.6534 -27010.5784 310.7822 102.8336 103.8278 312483.2782 -24.9786 -24.8760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60500 LDB: ============= START OF LOAD BALANCING ============== 520.962 LDB: ============== END OF LOAD BALANCING =============== 520.962 LDB: =============== DONE WITH MIGRATION ================ 520.963 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 521.301 LDB: Largest compute 820 load 0.040807 is 13.7% of average load 0.298932 LDB: Average compute 0.010236 is 3.4% of average load 0.298932 LDB: TIME 521.304 LOAD: AVG 0.298932 MAX 0.323303 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 521.306 LOAD: AVG 0.298932 MAX 0.323303 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 521.308 LOAD: AVG 0.298932 MAX 0.315244 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 521.311 LDB: =============== DONE WITH MIGRATION ================ 521.313 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 -193.718 35.9066 313.642 35.9066 -130.61 -2.2186 313.642 -2.2186 -65.656 GPRESSURE: 61000 -133.131 -94.3395 305.916 105.288 -252.511 -99.6937 285.144 118.823 -31.8552 PRESSAVG: 61000 -16.1372 -104.933 44.8657 -104.933 -80.3619 46.387 44.8657 46.387 11.7543 GPRESSAVG: 61000 -15.9048 -104.936 45.1927 -104.755 -78.2438 46.6125 45.9826 47.5065 11.0746 TIMING: 61000 CPU: 520.081, 0.0084534/step Wall: 520.081, 0.0084534/step, 0.0915785 hours remaining, 3851.292969 MB of memory in use. ENERGY: 61000 1914.6562 10358.5425 6879.3863 87.8461 -67779.5683 -690.6223 0.0000 0.0000 21796.6076 -27433.1519 308.0708 -49229.7595 -27391.4748 311.1671 -129.9946 -139.1660 310698.1509 -28.2483 -27.6913 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 148.916 270.422 -192.028 270.422 36.6557 -69.2243 -192.028 -69.2242 -312.5 GPRESSURE: 61500 221.411 341.383 -137.529 -6.9549 -25.2194 -209.075 -99.439 95.0967 -299.364 PRESSAVG: 61500 -77.599 -98.9385 66.8402 -98.9385 -15.9934 15.3351 66.8402 15.3351 6.97988 GPRESSAVG: 61500 -77.5232 -99.3375 67.6302 -98.7025 -15.8744 14.6981 66.634 15.9502 6.51854 TIMING: 61500 CPU: 524.327, 0.00849145/step Wall: 524.327, 0.00849146/step, 0.0908114 hours remaining, 3851.292969 MB of memory in use. ENERGY: 61500 1886.6446 10466.7303 6863.8784 95.9259 -68050.8529 -430.5849 0.0000 0.0000 21865.7468 -27302.5119 309.0480 -49168.2587 -27157.0678 309.6208 -42.3096 -34.3908 310982.4769 -28.8708 -28.9597 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 209.716 177.189 -337.835 177.189 -250.902 -69.9579 -337.835 -69.9579 -934.226 GPRESSURE: 62000 187.912 122.575 -405.898 122.715 -102.932 -106.494 -146.657 107.647 -943.204 PRESSAVG: 62000 57.4645 -4.68692 -12.325 -4.68692 75.5187 -17.8788 -12.325 -17.8788 6.48387 GPRESSAVG: 62000 58.6753 -4.60101 -13.0577 -2.8967 78.044 -16.2912 -12.7511 -17.1657 6.03837 TIMING: 62000 CPU: 528.587, 0.00851962/step Wall: 528.587, 0.00851962/step, 0.0899294 hours remaining, 3851.292969 MB of memory in use. ENERGY: 62000 1893.0783 10365.3999 6811.3112 86.4222 -67923.0040 -544.2397 0.0000 0.0000 22118.3912 -27192.6408 312.6188 -49311.0320 -26974.1869 311.0864 -325.1374 -286.0746 311430.4427 46.4890 47.5859 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 103.983 54.9092 -274.296 54.9092 -327.143 -378.552 -274.296 -378.552 -185.089 GPRESSURE: 62500 205.85 -76.8417 -198.275 -66.5482 -332.012 -258.452 -113.593 -378.509 -195.947 PRESSAVG: 62500 126.876 -5.53628 -27.4878 -5.53628 101.855 12.4963 -27.4878 12.4963 -5.24768 GPRESSAVG: 62500 126.689 -8.5814 -25.7493 -4.90638 102.683 13.5015 -24.8392 11.7433 -4.84102 TIMING: 62500 CPU: 532.866, 0.00855813/step Wall: 532.866, 0.00855813/step, 0.0891472 hours remaining, 3851.292969 MB of memory in use. ENERGY: 62500 1880.5824 10240.3000 6823.8290 70.3441 -67922.5561 -492.2232 0.0000 0.0000 21992.8379 -27406.8859 310.8443 -49399.7238 -27189.4755 310.1781 -136.0830 -107.3695 311449.2063 74.4945 74.8439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62500 LDB: ============= START OF LOAD BALANCING ============== 534.627 LDB: ============== END OF LOAD BALANCING =============== 534.627 LDB: =============== DONE WITH MIGRATION ================ 534.628 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 534.968 LDB: Largest compute 3068 load 0.039692 is 13.3% of average load 0.299328 LDB: Average compute 0.010232 is 3.4% of average load 0.299328 LDB: TIME 534.971 LOAD: AVG 0.299328 MAX 0.324304 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 534.973 LOAD: AVG 0.299328 MAX 0.324304 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 534.976 LOAD: AVG 0.299328 MAX 0.315684 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 534.979 LDB: =============== DONE WITH MIGRATION ================ 534.981 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 63000 TO 310 KELVIN. PRESSURE: 63000 -46.6017 -223.443 -48.5729 -223.443 258.708 -9.3853 -48.5729 -9.3853 433.323 GPRESSURE: 63000 -213.868 -256.826 -44.9722 -281.559 339.071 66.9838 -59.6011 -91.8168 483.888 PRESSAVG: 63000 35.83 -24.5863 -16.0819 -24.5863 38.0714 27.2065 -16.0819 27.2065 -10.5982 GPRESSAVG: 63000 34.0688 -24.0003 -15.9353 -25.6493 37.4709 26.7026 -16.7963 26.815 -10.9719 TIMING: 63000 CPU: 537.122, 0.00851297/step Wall: 537.122, 0.00851297/step, 0.0874945 hours remaining, 3851.292969 MB of memory in use. ENERGY: 63000 1834.1429 10437.7661 6870.7637 94.9607 -67770.7255 -616.7748 0.0000 0.0000 21961.1911 -27188.6758 310.3970 -49149.8670 -27043.5878 310.5594 215.1430 203.0306 311671.1297 21.1011 20.1893 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 -267.156 -172.681 158.741 -172.681 -181.572 24.6724 158.741 24.6724 -175.654 GPRESSURE: 63500 -122.53 -3.79446 181.391 -104.232 -73.0551 124.519 264.803 32.4957 -309.704 PRESSAVG: 63500 -16.7955 -42.8051 -9.50511 -42.8051 -16.6784 -17.6134 -9.50511 -17.6134 -12.8663 GPRESSAVG: 63500 -18.1616 -42.1459 -9.11382 -43.0949 -15.6356 -17.1867 -10.4573 -17.0831 -11.2014 TIMING: 63500 CPU: 541.353, 0.00846176/step Wall: 541.353, 0.00846176/step, 0.0857929 hours remaining, 3851.292969 MB of memory in use. ENERGY: 63500 1860.2756 10363.9326 6837.9983 68.3349 -67876.4732 -646.9579 0.0000 0.0000 22215.1945 -27177.6953 313.9870 -49392.8898 -26862.1449 310.2261 -208.1272 -168.4296 310222.5226 -15.4467 -14.9995 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 45.8577 213.04 5.23286 213.04 -563.261 228.127 5.23286 228.127 -450 GPRESSURE: 64000 50.8123 15.9275 -2.78556 84.2381 -310.975 267.124 -295.453 266.414 -567.146 PRESSAVG: 64000 37.5205 -23.155 13.1798 -23.155 29.1115 26.1259 13.1798 26.1259 7.93647 GPRESSAVG: 64000 36.4498 -22.8434 12.1461 -23.5985 28.6875 29.1639 13.0743 25.3747 7.95989 TIMING: 64000 CPU: 545.59, 0.00847318/step Wall: 545.59, 0.00847318/step, 0.0847318 hours remaining, 3851.292969 MB of memory in use. ENERGY: 64000 1866.0145 10408.6621 6843.2863 81.8377 -67593.0280 -740.4040 0.0000 0.0000 22038.4071 -27095.2244 311.4883 -49133.6315 -26798.3892 310.8217 -322.4676 -275.7694 311456.7957 24.8561 24.3658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 LDB: ============= START OF LOAD BALANCING ============== 548.187 LDB: ============== END OF LOAD BALANCING =============== 548.187 LDB: =============== DONE WITH MIGRATION ================ 548.188 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 548.528 LDB: Largest compute 111 load 0.039598 is 13.3% of average load 0.298285 LDB: Average compute 0.010218 is 3.4% of average load 0.298285 LDB: TIME 548.531 LOAD: AVG 0.298285 MAX 0.32724 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 548.533 LOAD: AVG 0.298285 MAX 0.32724 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 548.537 LOAD: AVG 0.298285 MAX 0.314604 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 548.54 LDB: =============== DONE WITH MIGRATION ================ 548.543 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 -22.7869 165.264 -167.598 165.264 751.357 -354.549 -167.598 -354.549 73.985 GPRESSURE: 64500 -60.2616 42.9411 -266.225 303.284 804.763 -268.758 6.60662 -153.953 93.2032 PRESSAVG: 64500 18.1495 -21.8844 -32.015 -21.8844 33.5449 23.4341 -32.015 23.4341 7.83265 GPRESSAVG: 64500 19.4575 -22.9839 -34.1266 -22.6795 33.9396 25.9755 -31.0409 23.5966 8.83806 TIMING: 64500 CPU: 549.814, 0.0084495/step Wall: 549.814, 0.00844951/step, 0.0833215 hours remaining, 3851.292969 MB of memory in use. ENERGY: 64500 1880.9302 10369.2377 6878.7345 91.1109 -67668.9792 -630.2942 0.0000 0.0000 22120.3542 -26958.9059 312.6466 -49079.2602 -26759.4882 311.2438 267.5183 279.2348 311617.9289 19.8424 20.7451 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 -92.2666 -205.122 -13.6787 -205.122 -336.448 148.677 -13.6787 148.677 -174.465 GPRESSURE: 65000 -39.0191 -227.98 -102.994 -267.502 -248.699 176.856 47.7083 215.879 -295.122 PRESSAVG: 65000 -92.4622 2.06695 -81.2865 2.06695 -34.6544 0.398188 -81.2865 0.398188 17.9952 GPRESSAVG: 65000 -90.8875 2.66787 -78.3571 2.2532 -35.6823 -0.648951 -81.9258 0.167762 17.6152 TIMING: 65000 CPU: 554.033, 0.00843771/step Wall: 554.033, 0.00843771/step, 0.0820333 hours remaining, 3851.292969 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 1862.8145 10498.8094 6827.0709 86.2953 -67588.0293 -593.3412 0.0000 0.0000 21871.7742 -27034.6061 309.1332 -48906.3803 -26840.3190 311.6033 -201.0601 -194.2799 312446.8289 -36.3738 -36.3182 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 -434.452 157.338 -257.006 157.338 -68.9102 -52.8737 -257.006 -52.8737 346.416 GPRESSURE: 65500 -423.226 -36.6793 -266.701 142.631 -65.5136 95.7384 -309.301 -196.542 267.838 PRESSAVG: 65500 -96.152 -4.19532 -71.9572 -4.19532 -99.1189 4.27595 -71.9572 4.27595 5.5533 GPRESSAVG: 65500 -97.6758 -3.38399 -72.4935 -4.80634 -98.7523 6.81607 -73.2981 2.50377 7.55051 TIMING: 65500 CPU: 558.25, 0.00843279/step Wall: 558.25, 0.00843279/step, 0.0808142 hours remaining, 3851.292969 MB of memory in use. ENERGY: 65500 1839.1934 10235.5881 6849.9388 86.2451 -67469.5255 -726.1750 0.0000 0.0000 21587.7324 -27597.0027 305.1186 -49184.7351 -27618.9247 310.2589 -52.3151 -73.6339 311909.0219 -63.2392 -62.9592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65500 LDB: ============= START OF LOAD BALANCING ============== 561.699 LDB: ============== END OF LOAD BALANCING =============== 561.7 LDB: =============== DONE WITH MIGRATION ================ 561.701 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 562.041 LDB: Largest compute 454 load 0.039124 is 13.1% of average load 0.297945 LDB: Average compute 0.010176 is 3.4% of average load 0.297945 LDB: TIME 562.044 LOAD: AVG 0.297945 MAX 0.326034 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 562.047 LOAD: AVG 0.297945 MAX 0.326034 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 562.052 LOAD: AVG 0.297945 MAX 0.314196 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 562.054 LDB: =============== DONE WITH MIGRATION ================ 562.056 Info: useSync: 1 useProxySync: 0 REASSIGNING VELOCITIES AT STEP 66000 TO 310 KELVIN. PRESSURE: 66000 676.062 307.706 -73.6849 307.706 464.45 -235.076 -73.6849 -235.076 851.751 GPRESSURE: 66000 805.464 213.662 -96.2427 246.29 317.641 -204.028 -424.974 -120.414 909.778 PRESSAVG: 66000 -61.6832 -12.2266 -91.6528 -12.2266 -131.905 -42.1934 -91.6528 -42.1934 7.86328 GPRESSAVG: 66000 -60.7914 -13.5885 -93.9739 -11.876 -131.98 -43.2842 -93.0268 -40.1722 6.06451 TIMING: 66000 CPU: 562.49, 0.00848171/step Wall: 562.49, 0.00848171/step, 0.080105 hours remaining, 3851.292969 MB of memory in use. ENERGY: 66000 1825.5260 10311.4466 6828.8491 84.8289 -67763.8333 -617.1208 0.0000 0.0000 22271.5637 -27058.7397 314.7838 -49330.3035 -26774.7123 308.9418 664.0876 677.6276 312522.4532 -61.9082 -62.2356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES 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 146.601 -92.3159 -155.347 -92.3159 -147.647 -512.857 -155.347 -512.857 242.821 GPRESSURE: 66500 294.888 -190.404 -211.955 -93.7322 -232.74 -313.981 -235.979 -512.757 232.387 PRESSAVG: 66500 -131.387 1.15057 -68.8858 1.15057 -199.826 10.0121 -68.8858 10.0121 6.2991 GPRESSAVG: 66500 -132.036 1.46681 -69.7857 0.40389 -199.241 8.8532 -69.0444 12.3044 7.7756 TIMING: 66500 CPU: 566.707, 0.00843307/step Wall: 566.707, 0.00843307/step, 0.0784744 hours remaining, 3851.292969 MB of memory in use. ENERGY: 66500 1871.4793 10345.6632 6891.1900 81.9773 -67814.7988 -652.9761 0.0000 0.0000 21972.7365 -27304.7286 310.5602 -49277.4651 -27161.7373 310.6877 80.5915 98.1785 311545.0650 -108.3048 -107.8339 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 -151.314 120.943 71.9994 120.943 -544.644 324.979 71.9994 324.979 -738.289 GPRESSURE: 67000 -241.409 127.687 61.7214 152.456 -465.693 391.96 152.13 353.447 -713.263 PRESSAVG: 67000 -164.095 -17.4988 -121.198 -17.4988 -140.668 13.7492 -121.198 13.7492 6.08827 GPRESSAVG: 67000 -163.504 -19.0996 -123.109 -18.5825 -140.944 12.8702 -122.78 13.7226 5.47427 TIMING: 67000 CPU: 570.963, 0.00851186/step Wall: 570.963, 0.00851186/step, 0.0780254 hours remaining, 3851.292969 MB of memory in use. ENERGY: 67000 1906.3993 10371.9718 6908.9420 83.2600 -67467.4918 -851.2079 0.0000 0.0000 21939.7304 -27108.3963 310.0937 -49048.1266 -26995.2826 310.9857 -478.0821 -473.4548 311777.3649 -99.5582 -99.6580 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 LDB: ============= START OF LOAD BALANCING ============== 575.251 LDB: ============== END OF LOAD BALANCING =============== 575.251 LDB: =============== DONE WITH MIGRATION ================ 575.252 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 575.59 LDB: Largest compute 454 load 0.039604 is 13.3% of average load 0.297114 LDB: Average compute 0.010190 is 3.4% of average load 0.297114 LDB: TIME 575.593 LOAD: AVG 0.297114 MAX 0.324833 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 575.596 LOAD: AVG 0.297114 MAX 0.324833 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 575.599 LOAD: AVG 0.297114 MAX 0.313358 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 575.601 LDB: =============== DONE WITH MIGRATION ================ 575.603 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 -196.592 46.9319 15.4653 46.9319 -386.765 -276.603 15.4653 -276.603 -330.555 GPRESSURE: 67500 -278.428 -150.807 79.337 56.717 -392.258 -335.686 -70.2642 -268.038 -242.285 PRESSAVG: 67500 -159.885 -7.60748 -126.638 -7.60748 -123.762 -100.229 -126.638 -100.229 -8.10675 GPRESSAVG: 67500 -161.809 -10.3075 -128.397 -4.34221 -124.392 -98.8029 -128.14 -99.2437 -7.0578 TIMING: 67500 CPU: 575.198, 0.0084701/step Wall: 575.198, 0.0084701/step, 0.0764662 hours remaining, 3851.292969 MB of memory in use. ENERGY: 67500 1940.4801 10334.7259 6824.1913 94.9816 -67802.7624 -637.9472 0.0000 0.0000 22082.3733 -27163.9575 312.1098 -49246.3307 -26926.4389 309.8035 -304.6376 -304.3237 311360.3669 -97.2511 -97.7532 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 -36.3333 -585.97 -249.7 -585.97 -90.3241 -9.24521 -249.7 -9.24521 221.122 GPRESSURE: 68000 -207.207 -651.497 -278.783 -390.681 92.6981 133.46 -151.895 -82.1494 167.851 PRESSAVG: 68000 -154.367 -12.0911 -44.8785 -12.0911 -188.841 -12.0944 -44.8785 -12.0944 2.17657 GPRESSAVG: 68000 -154.178 -11.7862 -44.4475 -13.0176 -191.958 -12.0348 -44.8197 -13.0612 2.28363 TIMING: 68000 CPU: 579.43, 0.00846421/step Wall: 579.43, 0.00846421/step, 0.0752375 hours remaining, 3851.292969 MB of memory in use. ENERGY: 68000 1885.0573 10313.4506 6844.7798 74.8337 -67625.3691 -811.5567 0.0000 0.0000 21934.6975 -27384.1069 310.0225 -49318.8044 -27160.5991 310.1090 31.4882 17.7806 311393.4329 -113.6771 -114.6173 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 225.192 180.927 -126.794 180.927 -23.9794 -96.3803 -126.794 -96.3803 798.51 GPRESSURE: 68500 285.676 138.027 -35.1536 367.984 54.2527 -41.1317 -236.518 16.4048 730.597 PRESSAVG: 68500 -79.4597 -43.1243 19.9191 -43.1243 -49.5229 -20.7158 19.9191 -20.7158 2.32075 GPRESSAVG: 68500 -79.1095 -45.0026 18.8351 -41.0611 -49.8141 -22.0855 21.8704 -21.2566 2.28455 TIMING: 68500 CPU: 583.674, 0.0084879/step Wall: 583.674, 0.00848791/step, 0.0742692 hours remaining, 3851.292969 MB of memory in use. ENERGY: 68500 1864.2392 10191.0958 6843.4495 85.8576 -67964.3648 -549.6562 0.0000 0.0000 22024.3353 -27505.0435 311.2895 -49529.3788 -27319.8786 308.9101 333.2408 356.8419 310606.9702 -42.2206 -42.2130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68500 LDB: ============= START OF LOAD BALANCING ============== 588.794 LDB: ============== END OF LOAD BALANCING =============== 588.794 LDB: =============== DONE WITH MIGRATION ================ 588.795 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 589.134 LDB: Largest compute 94 load 0.039697 is 13.4% of average load 0.297207 LDB: Average compute 0.010195 is 3.4% of average load 0.297207 LDB: TIME 589.137 LOAD: AVG 0.297207 MAX 0.325987 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 589.139 LOAD: AVG 0.297207 MAX 0.325987 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 589.144 LOAD: AVG 0.297207 MAX 0.313305 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 589.146 LDB: =============== DONE WITH MIGRATION ================ 589.148 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 82.0837 297.731 232.791 297.731 -508.304 55.2604 232.791 55.2604 -255.622 GPRESSURE: 69000 58.5835 178.981 41.7536 446.825 -338.239 81.7032 245.647 300.637 -401.802 PRESSAVG: 69000 -69.1145 -0.609519 -16.5218 -0.609519 -128.725 -17.8614 -16.5218 -17.8614 -2.44145 GPRESSAVG: 69000 -69.1228 0.0272564 -15.5429 -1.2584 -128.681 -18.2764 -15.9973 -17.3714 -4.20902 TIMING: 69000 CPU: 587.911, 0.00847373/step Wall: 587.911, 0.00847373/step, 0.0729682 hours remaining, 3851.292969 MB of memory in use. ENERGY: 69000 1903.4345 10232.9969 6883.7844 67.0477 -67880.3715 -567.0351 0.0000 0.0000 21925.0202 -27435.1229 309.8857 -49360.1431 -27299.9622 309.5872 -227.2806 -227.1524 312160.1539 -66.7602 -67.3375 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 439.092 119.642 364.036 119.642 804.255 -368.611 364.036 -368.611 802.264 GPRESSURE: 69500 190.383 258.167 286.045 228.934 888.056 -211.983 332.963 -222.597 1033.18 PRESSAVG: 69500 -85.3035 39.3575 4.40647 39.3575 -170.598 -8.06854 4.40647 -8.06854 -9.15121 GPRESSAVG: 69500 -84.4235 38.4756 5.55237 41.1183 -171.526 -6.94545 4.79606 -7.56974 -9.68558 TIMING: 69500 CPU: 592.118, 0.00841368/step Wall: 592.118, 0.00841368/step, 0.0712826 hours remaining, 3851.292969 MB of memory in use. ENERGY: 69500 1840.8191 10271.7582 6894.6377 70.4246 -67798.1832 -460.8876 0.0000 0.0000 21988.4917 -27192.9395 310.7828 -49181.4311 -26931.5465 309.1325 681.8700 703.8726 311801.0229 -88.3510 -88.5450 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 -181.628 -269.863 273.071 -269.863 -142.17 332.143 273.071 332.143 -454.041 GPRESSURE: 70000 -201.965 -176.579 178.868 -247.334 -170.276 219.635 157.274 348.894 -323.882 PRESSAVG: 70000 -44.0541 -17.5429 -10.3895 -17.5429 -51.4154 -7.62033 -10.3895 -7.62033 -5.3362 GPRESSAVG: 70000 -43.4567 -16.2781 -9.37903 -17.2669 -49.5781 -10.4961 -10.5585 -6.13308 -6.29177 TIMING: 70000 CPU: 596.331, 0.00842635/step Wall: 596.331, 0.00842635/step, 0.0702196 hours remaining, 3851.292969 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 1868.5903 10431.7134 6866.8376 81.9540 -67829.4427 -536.8409 0.0000 0.0000 22016.6960 -27100.4923 311.1815 -49117.1883 -26934.3284 311.6102 -259.2796 -232.0407 311656.1529 -33.6019 -33.1088 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 -551.749 41.1372 607.889 41.1372 -486.94 102.253 607.889 102.253 -675.668 GPRESSURE: 70500 -574.108 -25.0579 608.99 -78.8599 -434.134 176.705 336.553 -21.2306 -639.53 PRESSAVG: 70500 -73.2087 1.8581 3.74268 1.8581 -40.4577 5.48991 3.74268 5.48991 -11.5486 GPRESSAVG: 70500 -73.0383 1.79598 1.73372 1.2948 -41.4996 4.14111 4.7534 7.72 -9.5813 TIMING: 70500 CPU: 600.579, 0.00849712/step Wall: 600.579, 0.00849711/step, 0.0696291 hours remaining, 3851.292969 MB of memory in use. ENERGY: 70500 1866.0514 10376.7790 6864.9976 77.8701 -67637.7058 -664.9699 0.0000 0.0000 21924.2673 -27192.7103 309.8751 -49116.9776 -27101.4628 311.6486 -571.4525 -549.2574 312058.2284 -41.7383 -41.3731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70500 LDB: ============= START OF LOAD BALANCING ============== 602.338 LDB: ============== END OF LOAD BALANCING =============== 602.338 LDB: =============== DONE WITH MIGRATION ================ 602.339 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 602.676 LDB: Largest compute 3093 load 0.040855 is 13.7% of average load 0.297434 LDB: Average compute 0.010207 is 3.4% of average load 0.297434 LDB: TIME 602.68 LOAD: AVG 0.297434 MAX 0.324716 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 602.682 LOAD: AVG 0.297434 MAX 0.324716 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 602.688 LOAD: AVG 0.297434 MAX 0.313729 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 602.69 LDB: =============== DONE WITH MIGRATION ================ 602.692 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 -452.756 45.6029 -213.333 45.6029 -1275.6 12.5113 -213.333 12.5113 -654.102 GPRESSURE: 71000 -546.153 -124.146 -155.418 -76.0985 -1043.14 58.5751 -163.647 -50.4694 -730.295 PRESSAVG: 71000 -64.3677 11.3872 57.1707 11.3872 -131.922 -24.471 57.1707 -24.471 8.87968 GPRESSAVG: 71000 -66.0916 8.57965 55.2208 10.695 -130.242 -23.7807 59.0308 -24.3881 9.99043 TIMING: 71000 CPU: 604.851, 0.00854269/step Wall: 604.851, 0.00854269/step, 0.0688161 hours remaining, 3851.292969 MB of memory in use. ENERGY: 71000 1982.5759 10422.2300 6860.6184 71.9535 -67574.9216 -837.7444 0.0000 0.0000 22101.9816 -26973.3066 312.3869 -49075.2882 -26720.7635 311.0145 -794.1515 -773.1963 311786.2717 -62.4699 -62.1143 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 232.372 135.076 -49.8205 135.076 246.573 -171.646 -49.8205 -171.646 52.2468 GPRESSURE: 71500 330.626 -28.9739 3.83402 209.031 52.704 -9.93716 2.51262 -159.988 169.832 PRESSAVG: 71500 -19.4189 26.3283 -6.01987 26.3283 47.0796 -17.76 -6.01987 -17.76 6.48691 GPRESSAVG: 71500 -17.5287 27.4329 -6.82409 26.8 45.9963 -16.2383 -3.60807 -15.679 7.20459 TIMING: 71500 CPU: 609.105, 0.00850939/step Wall: 609.105, 0.00850939/step, 0.067366 hours remaining, 3851.292969 MB of memory in use. ENERGY: 71500 1869.2948 10236.8606 6848.1216 96.3276 -67639.2409 -674.8804 0.0000 0.0000 21926.5981 -27336.9185 309.9080 -49263.5167 -27197.5187 310.9387 177.0637 184.3871 311597.3546 11.3826 11.8907 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 379.284 -106.068 8.30466 -106.068 -284.143 -198.961 8.30466 -198.961 89.5176 GPRESSURE: 72000 372.053 -11.6276 -18.3453 -126.673 -61.1737 -236.059 141.994 -169.475 -32.1438 PRESSAVG: 72000 -96.511 -4.1893 -44.5155 -4.1893 -54.2318 -10.8631 -44.5155 -10.8631 11.3619 GPRESSAVG: 72000 -95.5468 -3.02702 -46.0003 -4.25695 -56.2686 -10.5388 -45.8318 -10.9478 11.5343 TIMING: 72000 CPU: 613.39, 0.00856959/step Wall: 613.39, 0.00856959/step, 0.0666524 hours remaining, 3851.292969 MB of memory in use. ENERGY: 72000 1855.7530 10374.0313 6883.0912 99.8775 -67965.7868 -334.4091 0.0000 0.0000 21992.1698 -27095.2731 310.8348 -49087.4429 -26903.8292 309.8749 61.5529 92.9119 312950.0079 -46.4603 -46.7604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 LDB: ============= START OF LOAD BALANCING ============== 615.993 LDB: ============== END OF LOAD BALANCING =============== 615.993 LDB: =============== DONE WITH MIGRATION ================ 615.995 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 616.332 LDB: Largest compute 2918 load 0.041146 is 13.9% of average load 0.296935 LDB: Average compute 0.010170 is 3.4% of average load 0.296935 LDB: TIME 616.335 LOAD: AVG 0.296935 MAX 0.329259 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 616.337 LOAD: AVG 0.296935 MAX 0.329259 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: TIME 616.341 LOAD: AVG 0.296935 MAX 0.313066 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 616.344 LDB: =============== DONE WITH MIGRATION ================ 616.347 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 -401.707 64.3287 -500.381 64.3287 -464.451 162.726 -500.381 162.726 -221.869 GPRESSURE: 72500 -391.939 95.8703 -535.851 85.1395 -445.169 250.159 -452.104 250.586 -142.328 PRESSAVG: 72500 -88.4538 28.2215 18.0289 28.2215 -167.471 -9.84801 18.0289 -9.84801 10.522 GPRESSAVG: 72500 -87.8008 25.9365 18.5796 27.4764 -170.137 -8.62741 18.2202 -9.75212 10.3715 TIMING: 72500 CPU: 617.645, 0.00850963/step Wall: 617.645, 0.00850963/step, 0.0650041 hours remaining, 3851.292969 MB of memory in use. ENERGY: 72500 1863.1865 10416.9344 6912.1243 74.5396 -67623.8725 -654.3533 0.0000 0.0000 22199.3898 -26812.0512 313.7637 -49011.4410 -26570.2273 310.9054 -362.6756 -326.4785 313323.1233 -81.8008 -82.5221 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 269.078 99.3185 -74.3779 99.3185 -997.504 222.843 -74.3779 222.843 7.45872 GPRESSURE: 73000 223.397 -49.2416 -112.748 259.434 -939.121 259.555 142.413 192.242 104.919 PRESSAVG: 73000 -58.7886 -10.2788 43.8237 -10.2788 -149.272 47.8433 43.8237 47.8433 2.98157 GPRESSAVG: 73000 -58.134 -10.3144 44.4893 -11.2011 -148.983 49.3573 43.2634 49.0916 1.81096 TIMING: 73000 CPU: 621.867, 0.00844379/step Wall: 621.867, 0.00844379/step, 0.0633284 hours remaining, 3851.292969 MB of memory in use. ENERGY: 73000 1876.2756 10455.6654 6911.9932 80.6316 -67578.3769 -579.9832 0.0000 0.0000 21945.4006 -26888.3939 310.1738 -48833.7945 -26709.7270 311.5662 -240.3224 -203.6016 313062.0206 -68.3598 -68.4353 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 -198.339 14.1827 -175.8 14.1827 -156.931 122.785 -175.8 122.785 -251.573 GPRESSURE: 73500 11.7891 -53.3921 18.5966 169.487 -152.649 211.586 -164.452 -165.74 -356.373 PRESSAVG: 73500 -156.649 -26.229 35.0139 -26.229 -181.331 -3.00018 35.0139 -3.00018 5.30856 GPRESSAVG: 73500 -156.201 -26.1611 35.3103 -25.6084 -180.197 -3.10578 33.7489 -3.58672 3.41 TIMING: 73500 CPU: 626.118, 0.00850143/step Wall: 626.118, 0.00850143/step, 0.0625799 hours remaining, 3851.292969 MB of memory in use. ENERGY: 73500 1852.6135 10471.0042 6868.0167 83.0607 -67278.9130 -774.9007 0.0000 0.0000 21962.8819 -26816.2367 310.4209 -48779.1186 -26613.4590 311.6262 -202.2814 -165.7446 313352.6549 -110.8904 -110.9959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73500 LDB: ============= START OF LOAD BALANCING ============== 629.551 LDB: ============== END OF LOAD BALANCING =============== 629.551 LDB: =============== DONE WITH MIGRATION ================ 629.552 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 629.889 LDB: Largest compute 94 load 0.042689 is 14.4% of average load 0.297100 LDB: Average compute 0.010163 is 3.4% of average load 0.297100 LDB: TIME 629.892 LOAD: AVG 0.2971 MAX 0.326519 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 629.895 LOAD: AVG 0.2971 MAX 0.326519 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3851.29 MB LDB: TIME 629.9 LOAD: AVG 0.2971 MAX 0.313235 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 629.902 LDB: =============== DONE WITH MIGRATION ================ 629.904 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 -137.72 -34.0141 -13.0252 -34.0141 -231.227 -497.293 -13.0252 -497.293 -186.292 GPRESSURE: 74000 -57.7434 -11.9381 -161.275 -24.4545 -364.167 -369.989 29.4793 -263.507 -109.631 PRESSAVG: 74000 -109.241 -0.906908 25.0213 -0.906908 -143.656 -21.5822 25.0213 -21.5822 2.61467 GPRESSAVG: 74000 -108.478 -1.60345 24.2267 -0.104364 -145.937 -20.7434 22.5294 -20.84 1.18844 TIMING: 74000 CPU: 630.343, 0.00844966/step Wall: 630.343, 0.00844966/step, 0.0610253 hours remaining, 3851.292969 MB of memory in use. ENERGY: 74000 1905.4569 10370.0515 6870.3242 81.5718 -67629.0309 -547.2402 0.0000 0.0000 21813.1844 -27135.6823 308.3051 -48948.8668 -27044.6508 310.8771 -185.0799 -177.1804 313392.3664 -83.4276 -84.4091 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 -144.847 104.158 -91.3112 104.158 -415.254 105.005 -91.3112 105.005 -14.7759 GPRESSURE: 74500 -286.611 53.513 -98.1564 187.622 -248.398 171.473 -150.494 103.349 54.9426 PRESSAVG: 74500 -130.672 -21.948 94.1937 -21.948 -76.3915 -20.519 94.1937 -20.519 -15.1121 GPRESSAVG: 74500 -129.744 -21.7161 95.3857 -21.8418 -77.0439 -20.213 93.2321 -20.2373 -14.9907 TIMING: 74500 CPU: 634.552, 0.00841891/step Wall: 634.552, 0.00841891/step, 0.059634 hours remaining, 3851.292969 MB of memory in use. ENERGY: 74500 1885.2766 10430.6404 6920.2537 88.8142 -67469.6524 -748.7452 0.0000 0.0000 22134.8207 -26758.5920 312.8510 -48893.4126 -26522.5584 310.8438 -191.6257 -160.0221 311311.1976 -74.0585 -73.9263 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 239.515 643.665 538.207 643.665 -359.897 144.276 538.207 144.276 -9.68788 GPRESSURE: 75000 88.8473 526.885 558.261 620.514 -262.915 277.8 283.686 66.7387 112.769 PRESSAVG: 75000 -31.111 30.6934 13.4186 30.6934 -24.4935 0.888372 13.4186 0.888372 6.95391 GPRESSAVG: 75000 -33.2739 29.4834 12.8602 32.2567 -24.2683 2.11448 13.5634 -1.18251 8.76503 TIMING: 75000 CPU: 638.759, 0.00841447/step Wall: 638.759, 0.00841447/step, 0.0584338 hours remaining, 3851.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75000 1878.3831 10472.7157 6959.6671 78.3033 -67399.2089 -745.9668 0.0000 0.0000 21921.3686 -26834.7379 309.8341 -48756.1065 -26701.9498 313.0252 -43.3568 -20.4331 312027.8855 -16.2169 -16.2591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 LDB: ============= START OF LOAD BALANCING ============== 643.056 LDB: ============== END OF LOAD BALANCING =============== 643.056 LDB: =============== DONE WITH MIGRATION ================ 643.057 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 643.395 LDB: Largest compute 2918 load 0.040524 is 13.6% of average load 0.297499 LDB: Average compute 0.010195 is 3.4% of average load 0.297499 LDB: TIME 643.398 LOAD: AVG 0.297499 MAX 0.327712 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 643.4 LOAD: AVG 0.297499 MAX 0.327712 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3851.29 MB LDB: TIME 643.405 LOAD: AVG 0.297499 MAX 0.313807 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 643.408 LDB: =============== DONE WITH MIGRATION ================ 643.41 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 -716.293 24.7611 3.61793 24.7611 -138.576 39.1571 3.61793 39.1571 659.223 GPRESSURE: 75500 -753.933 213.125 -71.504 74.7104 26.9345 62.6585 -229.703 162.949 592.04 PRESSAVG: 75500 19.7072 -4.87883 -11.7345 -4.87883 -77.7654 14.4919 -11.7345 14.4919 19.1567 GPRESSAVG: 75500 17.2614 -4.24328 -12.899 -5.61028 -75.7142 15.0199 -11.6488 15.6509 18.5735 TIMING: 75500 CPU: 643.003, 0.00848835/step Wall: 643.003, 0.00848835/step, 0.0577679 hours remaining, 3851.292969 MB of memory in use. ENERGY: 75500 1865.9804 10291.9817 6888.1749 84.8285 -67670.0046 -635.8519 0.0000 0.0000 21978.8437 -27196.0473 310.6465 -49174.8910 -27068.7628 310.0885 -65.2153 -44.9861 311753.3187 -12.9671 -13.2931 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 -196.823 -193.932 29.7787 -193.932 155.928 -247.815 29.7787 -247.815 -505.071 GPRESSURE: 76000 -264.985 38.566 31.9847 2.55404 308.249 -338.167 149.54 -239.999 -548.732 PRESSAVG: 76000 -49.726 -19.3676 24.9723 -19.3676 -103.668 48.4909 24.9723 48.4909 -25.7696 GPRESSAVG: 76000 -47.6169 -19.8195 24.7625 -18.0256 -103.695 47.1804 26.6915 46.0535 -26.552 TIMING: 76000 CPU: 647.197, 0.00838717/step Wall: 647.197, 0.00838717/step, 0.0559144 hours remaining, 3851.292969 MB of memory in use. ENERGY: 76000 1886.2724 10237.0244 6842.7460 65.5460 -67907.6444 -468.1107 0.0000 0.0000 21924.0777 -27420.0887 309.8724 -49344.1664 -27288.4432 309.6556 -181.9888 -168.4890 311842.4052 -59.7211 -59.2881 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 -327.066 134.28 -40.3964 134.28 -179.608 -339.274 -40.3964 -339.274 511.548 GPRESSURE: 76500 -320.04 241.53 0.532404 -216.925 -47.328 -287.695 92.4404 -432.27 486.784 PRESSAVG: 76500 11.9201 30.5825 38.774 30.5825 -112.095 -47.955 38.774 -47.955 -5.23671 GPRESSAVG: 76500 11.7783 31.185 40.0266 29.6854 -111.145 -47.86 39.1515 -49.3745 -4.61982 TIMING: 76500 CPU: 651.435, 0.00847592/step Wall: 651.435, 0.00847592/step, 0.0553289 hours remaining, 3851.292969 MB of memory in use. ENERGY: 76500 1832.6619 10370.7527 6814.9065 94.6279 -67600.7473 -824.1340 0.0000 0.0000 22032.0581 -27279.8743 311.3986 -49311.9325 -27046.1285 310.0690 1.6247 39.8054 310409.2898 -35.1373 -34.6623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76500 LDB: ============= START OF LOAD BALANCING ============== 656.573 LDB: ============== END OF LOAD BALANCING =============== 656.574 LDB: =============== DONE WITH MIGRATION ================ 656.575 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 656.911 LDB: Largest compute 1106 load 0.038111 is 12.8% of average load 0.297737 LDB: Average compute 0.010209 is 3.4% of average load 0.297737 LDB: TIME 656.914 LOAD: AVG 0.297737 MAX 0.324015 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 656.916 LOAD: AVG 0.297737 MAX 0.324015 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3851.29 MB LDB: TIME 656.92 LOAD: AVG 0.297737 MAX 0.313896 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 656.923 LDB: =============== DONE WITH MIGRATION ================ 656.925 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 -237.415 242.503 560.561 242.503 -445.731 107.372 560.561 107.372 287.572 GPRESSURE: 77000 -265.496 172.881 451.227 283.7 -231.456 333.899 460.306 137.055 191.982 PRESSAVG: 77000 -59.4977 29.2064 -38.5324 29.2064 -72.5133 -29.9695 -38.5324 -29.9695 -3.13446 GPRESSAVG: 77000 -59.056 30.5181 -41.3082 30.578 -72.0973 -30.7171 -38.287 -30.1798 -5.25953 TIMING: 77000 CPU: 655.685, 0.00850077/step Wall: 655.685, 0.00850077/step, 0.0543105 hours remaining, 3851.292969 MB of memory in use. ENERGY: 77000 1854.5973 10301.4632 6896.5049 93.5458 -67859.8780 -643.8232 0.0000 0.0000 21975.4709 -27382.1192 310.5988 -49357.5901 -27114.9273 309.9800 -131.8579 -101.6567 311116.8127 -45.0485 -45.4709 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 113.047 -109.907 -320.036 -109.907 -65.2095 -64.1296 -320.036 -64.1296 -1039.43 GPRESSURE: 77500 -4.99529 -36.7537 -249.769 -129.368 -6.40188 -56.159 -315.531 -91.0793 -896.268 PRESSAVG: 77500 51.2582 69.474 -33.4043 69.474 76.0687 54.9199 -33.4043 54.9199 -10.0286 GPRESSAVG: 77500 50.1833 70.1868 -31.3937 69.7374 76.7404 53.5688 -32.6678 54.3671 -9.39725 TIMING: 77500 CPU: 659.92, 0.00846917/step Wall: 659.92, 0.00846917/step, 0.0529323 hours remaining, 3851.292969 MB of memory in use. ENERGY: 77500 1856.8955 10365.4105 6879.5922 71.6005 -68121.7672 -370.5203 0.0000 0.0000 21806.5478 -27512.2410 308.2113 -49318.7888 -27341.7812 309.9301 -330.5299 -302.5551 311115.6057 39.0994 39.1755 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 -158.473 10.328 -15.0794 10.328 -106.69 -293.474 -15.0794 -293.474 -77.4624 GPRESSURE: 78000 -246.364 -78.22 116.426 -3.85494 -279.289 -105.979 -73.2409 -140.473 129.302 PRESSAVG: 78000 -2.24865 -34.3354 -58.2784 -34.3354 42.6446 -42.5172 -58.2784 -42.5172 -1.83371 GPRESSAVG: 78000 -3.6571 -34.9931 -58.3881 -35.9497 44.6964 -42.6397 -55.4516 -43.5642 -2.19846 TIMING: 78000 CPU: 664.123, 0.00840607/step Wall: 664.123, 0.00840607/step, 0.0513704 hours remaining, 3851.292969 MB of memory in use. ENERGY: 78000 1834.1800 10250.2308 6859.6233 86.4771 -67785.5164 -708.1025 0.0000 0.0000 21978.5423 -27484.5653 310.6422 -49463.1076 -27187.9953 307.8397 -114.2087 -132.1171 310919.1625 12.8541 12.9469 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 436.758 304.033 -81.2548 304.033 -80.2518 120.262 -81.2548 120.262 208.417 GPRESSURE: 78500 504.059 456.727 41.3611 202.973 -196.08 59.09 -89.2272 206.308 288.608 PRESSAVG: 78500 -20.6954 -0.509944 -3.07723 -0.509944 -83.936 -5.77789 -3.07723 -5.77789 7.19637 GPRESSAVG: 78500 -21.0017 -2.48192 -2.23205 -0.270746 -84.8433 -7.27138 -0.977373 -2.48467 5.33016 TIMING: 78500 CPU: 668.356, 0.00846537/step Wall: 668.356, 0.00846537/step, 0.0505571 hours remaining, 3851.292969 MB of memory in use. ENERGY: 78500 1850.6422 10336.0507 6839.5336 76.5037 -67855.8391 -399.3107 0.0000 0.0000 22024.6744 -27127.7452 311.2942 -49152.4196 -26815.3566 309.0879 188.3080 198.8626 311031.9738 -32.4783 -33.5049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78500 LDB: ============= START OF LOAD BALANCING ============== 670.114 LDB: ============== END OF LOAD BALANCING =============== 670.114 LDB: =============== DONE WITH MIGRATION ================ 670.115 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 670.454 LDB: Largest compute 2976 load 0.038666 is 13.0% of average load 0.297733 LDB: Average compute 0.010191 is 3.4% of average load 0.297733 LDB: TIME 670.456 LOAD: AVG 0.297733 MAX 0.324723 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 670.459 LOAD: AVG 0.297733 MAX 0.324723 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3851.29 MB LDB: TIME 670.463 LOAD: AVG 0.297733 MAX 0.313874 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 670.465 LDB: =============== DONE WITH MIGRATION ================ 670.468 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 -526.059 -125.172 -2.81345 -125.172 -683.694 37.4859 -2.81345 37.4859 -564.607 GPRESSURE: 79000 -464.163 -217.008 30.5842 -24.1695 -660.184 -97.946 -37.2192 -80.5422 -618.156 PRESSAVG: 79000 -64.9185 -5.944 -31.1604 -5.944 -56.3819 8.33485 -31.1604 8.33485 -12.6073 GPRESSAVG: 79000 -65.1064 -6.33845 -31.077 -4.91785 -53.4207 6.63997 -30.7527 5.6588 -13.5605 TIMING: 79000 CPU: 672.589, 0.00846736/step Wall: 672.589, 0.00846736/step, 0.049393 hours remaining, 3851.292969 MB of memory in use. ENERGY: 79000 1818.0348 10345.5832 6903.5038 76.9813 -67484.0818 -840.0658 0.0000 0.0000 22091.1742 -27088.8703 312.2341 -49180.0445 -26894.7981 311.5692 -591.4532 -580.8342 312857.3717 -44.6359 -44.0292 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 -341.664 -67.0154 -55.2764 -67.0154 -220.731 -150.97 -55.2764 -150.97 599.384 GPRESSURE: 79500 -451.145 -31.6982 17.2017 -167.296 -12.4374 -213.246 -105.35 37.9973 549.848 PRESSAVG: 79500 -51.2169 -7.42845 -0.76191 -7.42845 -31.0846 65.7722 -0.76191 65.7722 -12.2469 GPRESSAVG: 79500 -51.5183 -6.18062 -1.38833 -7.13591 -32.3219 67.3238 -4.14037 64.0447 -13.8495 TIMING: 79500 CPU: 676.833, 0.00848808/step Wall: 676.833, 0.00848808/step, 0.0483349 hours remaining, 3851.292969 MB of memory in use. ENERGY: 79500 1884.3493 10331.3771 6925.6504 93.0263 -67487.1673 -722.7328 0.0000 0.0000 21858.8059 -27116.6911 308.9499 -48975.4970 -26949.9285 310.3810 12.3299 28.7552 312146.8604 -31.5161 -32.5632 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 -578.982 -56.3519 373.104 -56.3519 -93.8065 -356.633 373.104 -356.633 164.072 GPRESSURE: 80000 -584.693 -62.0024 382.123 91.843 -18.5254 -400.019 433.993 -342.775 96.1466 PRESSAVG: 80000 -59.7454 -74.304 -16.681 -74.304 29.5546 -15.4379 -16.681 -15.4379 22.0277 GPRESSAVG: 80000 -59.2354 -74.1937 -15.7578 -72.7818 27.8083 -14.4144 -14.7115 -15.2284 22.6325 TIMING: 80000 CPU: 681.103, 0.00853985/step Wall: 681.103, 0.00853985/step, 0.0474436 hours remaining, 3851.292969 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 1852.3523 10339.4557 6934.5454 84.9920 -67676.2448 -660.6717 0.0000 0.0000 21830.2396 -27295.3315 308.5461 -49125.5711 -27040.7988 309.0841 -169.5722 -169.0240 311626.7726 -2.7210 -2.9316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 683.721 LDB: ============== END OF LOAD BALANCING =============== 683.721 LDB: =============== DONE WITH MIGRATION ================ 683.723 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 684.068 LDB: Largest compute 165 load 0.041553 is 13.9% of average load 0.298121 LDB: Average compute 0.010221 is 3.4% of average load 0.298121 LDB: TIME 684.071 LOAD: AVG 0.298121 MAX 0.328174 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3851.29 MB LDB: TIME 684.073 LOAD: AVG 0.298121 MAX 0.328174 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 16 RefineTorusLB MEM: 3851.29 MB LDB: TIME 684.079 LOAD: AVG 0.298121 MAX 0.314493 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3851.29 MB LDB: ============== END OF LOAD BALANCING =============== 684.081 LDB: =============== DONE WITH MIGRATION ================ 684.084 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 -526.019 -207.729 -64.8471 -207.729 -544.115 -156.057 -64.8471 -156.057 -630.367 GPRESSURE: 80500 -674.002 -41.3104 -112.534 -164.61 -479.93 -69.4881 -211.702 32.8106 -561.016 PRESSAVG: 80500 -89.5792 -10.6033 27.0912 -10.6033 -7.74457 46.7015 27.0912 46.7015 3.07234 GPRESSAVG: 80500 -88.1517 -10.4465 27.7886 -8.92 -8.54582 46.0987 25.5868 46.1169 2.77514 TIMING: 80500 CPU: 685.38, 0.008553/step Wall: 685.38, 0.008553/step, 0.0463288 hours remaining, 3857.292969 MB of memory in use. ENERGY: 80500 1872.3598 10370.0050 6861.8697 80.7621 -67746.3906 -691.7498 0.0000 0.0000 21834.0745 -27419.0693 308.6003 -49253.1438 -27388.2603 309.6054 -566.8335 -571.6494 311642.8821 -31.4172 -31.3075 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 824.062 -28.9162 -81.2071 -28.9162 211.132 11.6057 -81.2071 11.6057 429.448 GPRESSURE: 81000 728.859 -29.5304 -102.937 -162.682 268.501 43.4578 -42.459 20.606 505.239 PRESSAVG: 81000 1.41756 -23.2824 -48.3175 -23.2824 -34.6737 -6.35687 -48.3175 -6.35687 4.3564 GPRESSAVG: 81000 1.77329 -23.357 -48.7121 -23.9982 -33.2763 -4.78203 -46.496 -6.31024 2.85725 TIMING: 81000 CPU: 689.62, 0.00847996/step Wall: 689.62, 0.00847996/step, 0.0447553 hours remaining, 3857.292969 MB of memory in use. ENERGY: 81000 1877.4609 10233.7860 6853.0277 94.2850 -68000.6945 -381.1220 0.0000 0.0000 21902.9472 -27420.3095 309.5738 -49323.2567 -27295.8257 309.9754 488.2140 500.8665 311885.9467 -9.6332 -9.5486 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 258.647 18.2395 -194.887 18.2395 34.1072 -204.052 -194.887 -204.052 -163.581 GPRESSURE: 81500 161.338 82.221 -153.583 93.5741 131.088 -200.747 -84.8536 -139.584 -109.389 PRESSAVG: 81500 -17.6033 34.9872 25.0534 34.9872 -48.1457 -52.3061 25.0534 -52.3061 -3.05811 GPRESSAVG: 81500 -17.0754 33.6762 25.4511 34.6772 -47.413 -54.205 24.8048 -53.0828 -1.64015 TIMING: 81500 CPU: 693.833, 0.00842679/step Wall: 693.833, 0.00842679/step, 0.0433043 hours remaining, 3857.292969 MB of memory in use. ENERGY: 81500 1903.6122 10456.5517 6891.5690 75.0784 -68038.1952 -443.2936 0.0000 0.0000 21943.6097 -27211.0678 310.1485 -49154.6775 -27106.4793 311.2450 43.0578 61.0124 310349.8158 -22.9357 -22.0429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81500 LDB: ============= START OF LOAD BALANCING ============== 697.279 LDB: ============== END OF LOAD BALANCING =============== 697.279 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 697.281 LDB: ============= START OF LOAD BALANCING ============== 697.62 LDB: Largest compute 2960 load 0.042607 is 14.3% of average load 0.297787 LDB: Average compute 0.010222 is 3.4% of average load 0.297787 LDB: TIME 697.623 LOAD: AVG 0.297787 MAX 0.330441 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 697.625 LOAD: AVG 0.297787 MAX 0.330441 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 697.63 LOAD: AVG 0.297787 MAX 0.314042 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 697.632 LDB: =============== DONE WITH MIGRATION ================ 697.635 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 959.133 -146.043 -24.3916 -146.043 31.5211 296.961 -24.3916 296.961 291.429 GPRESSURE: 82000 899.629 -166 -11.0783 -52.179 37.4937 390.085 -79.7002 217.206 379.612 PRESSAVG: 82000 -55.3858 28.5481 -23.2442 28.5481 -101.185 -28.0451 -23.2442 -28.0451 -8.58869 GPRESSAVG: 82000 -56.4771 29.6854 -23.2302 29.3915 -100.761 -28.6645 -20.5305 -27.9796 -9.80292 TIMING: 82000 CPU: 698.082, 0.00849796/step Wall: 698.082, 0.00849796/step, 0.0424898 hours remaining, 3857.292969 MB of memory in use. ENERGY: 82000 1829.4541 10461.4753 6859.0858 87.2332 -68083.0627 -342.7709 0.0000 0.0000 21827.0391 -27361.5461 308.5009 -49188.5852 -27182.9839 310.2912 427.3609 438.9117 311436.5222 -55.0531 -55.6804 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 582.33 109.773 276.156 109.773 287.39 -5.86021 276.156 -5.86021 -270.338 GPRESSURE: 82500 386.863 273.139 180.271 118.094 254.299 -28.8102 394.54 2.05082 -88.0862 PRESSAVG: 82500 76.9835 40.3146 -4.1168 40.3146 63.1244 12.575 -4.1168 12.575 -1.95746 GPRESSAVG: 82500 77.5901 40.2896 -3.74782 40.3448 62.4517 13.1805 -5.06977 13.3391 -2.30056 TIMING: 82500 CPU: 702.325, 0.00848668/step Wall: 702.325, 0.00848668/step, 0.0412547 hours remaining, 3857.292969 MB of memory in use. ENERGY: 82500 1910.6317 10435.1896 6928.2493 83.2429 -67898.4980 -529.8927 0.0000 0.0000 21744.5501 -27326.5271 307.3350 -49071.0772 -27217.6084 310.8936 199.7939 184.3588 310367.1385 46.0501 45.9137 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 -175.075 240.204 50.4603 240.204 -113.672 232.522 50.4603 232.522 -345.418 GPRESSURE: 83000 -121.635 359.888 21.185 188.772 -70.4302 193.811 111.36 6.15431 -438.617 PRESSAVG: 83000 -18.8757 47.4004 15.5514 47.4004 -101.941 -12.4305 15.5514 -12.4305 -9.58892 GPRESSAVG: 83000 -19.9319 47.9874 12.6172 47.3909 -102.357 -12.1823 16.3457 -12.0107 -9.54752 TIMING: 83000 CPU: 706.569, 0.00848804/step Wall: 706.569, 0.00848804/step, 0.0400824 hours remaining, 3857.292969 MB of memory in use. ENERGY: 83000 1896.0763 10302.9149 6885.9778 76.3830 -67758.6307 -664.0797 0.0000 0.0000 21882.0319 -27379.3266 309.2782 -49261.3584 -27270.3503 310.6266 -211.3881 -210.2273 311354.2473 -43.4684 -43.9454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 LDB: ============= START OF LOAD BALANCING ============== 710.845 LDB: ============== END OF LOAD BALANCING =============== 710.845 LDB: =============== DONE WITH MIGRATION ================ 710.847 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 711.187 LDB: Largest compute 109 load 0.040827 is 13.6% of average load 0.299204 LDB: Average compute 0.010237 is 3.4% of average load 0.299204 LDB: TIME 711.191 LOAD: AVG 0.299204 MAX 0.32409 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 711.192 LOAD: AVG 0.299204 MAX 0.32409 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 711.197 LOAD: AVG 0.299204 MAX 0.315456 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 711.2 LDB: =============== DONE WITH MIGRATION ================ 711.201 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 -80.4824 -259.999 0.661018 -259.999 -334.269 222.859 0.661018 222.859 -504.681 GPRESSURE: 83500 105.187 -439.605 -49.4609 -180.06 -511.429 309.084 113.487 153.577 -430.007 PRESSAVG: 83500 37.7504 21.6963 -4.8542 21.6963 -1.05962 -34.7296 -4.8542 -34.7296 -4.12002 GPRESSAVG: 83500 37.0632 19.3564 -4.92336 21.7161 -1.1589 -35.7251 -4.98351 -31.4745 -2.95782 TIMING: 83500 CPU: 710.803, 0.00846635/step Wall: 710.803, 0.00846635/step, 0.0388041 hours remaining, 3857.292969 MB of memory in use. ENERGY: 83500 1854.6540 10177.9264 6912.0829 84.6736 -68017.5800 -555.6953 0.0000 0.0000 21991.8431 -27552.0952 310.8302 -49543.9383 -27425.8161 309.7551 -306.4774 -278.7497 311241.9210 10.8569 10.9822 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 -47.1218 -80.7535 183.784 -80.7535 183.751 479.837 183.784 479.837 18.6084 GPRESSURE: 84000 32.0216 -37.6322 184.301 -99.1447 61.6175 523.803 42.1353 70.2559 32.0427 PRESSAVG: 84000 1.77685 26.8184 -53.2885 26.8184 21.2203 -68.9153 -53.2885 -68.9153 3.13736 GPRESSAVG: 84000 2.22705 29.6783 -52.1041 25.6232 20.2965 -69.6549 -53.8304 -69.4437 2.98833 TIMING: 84000 CPU: 715.064, 0.00852261/step Wall: 715.064, 0.00852261/step, 0.0378783 hours remaining, 3857.292969 MB of memory in use. ENERGY: 84000 1847.6955 10346.0209 6820.2938 76.4101 -67759.7331 -651.2318 0.0000 0.0000 21887.7097 -27432.8349 309.3584 -49320.5445 -27269.6157 309.5218 51.7460 41.8939 311220.2405 8.7115 8.5040 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 -128.193 74.9292 -176.659 74.9292 -407.69 24.6257 -176.659 24.6257 229.811 GPRESSURE: 84500 -48.2099 7.40041 -104.904 262.899 -332.012 -158.889 -145.016 0.610457 255.388 PRESSAVG: 84500 -37.9361 14.72 4.00962 14.72 28.6149 -42.2304 4.00962 -42.2304 -4.40463 GPRESSAVG: 84500 -38.5063 15.6685 3.06864 15.5564 30.0898 -44.7729 6.15354 -42.8659 -4.91684 TIMING: 84500 CPU: 719.286, 0.00844347/step Wall: 719.286, 0.00844347/step, 0.0363538 hours remaining, 3857.292969 MB of memory in use. ENERGY: 84500 1880.6870 10371.8146 6912.6765 103.3550 -67784.3034 -627.6825 0.0000 0.0000 22064.9951 -27078.4576 311.8641 -49143.4527 -26682.8131 309.0066 -102.0242 -41.6113 311458.4164 -4.5753 -4.4445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84500 LDB: ============= START OF LOAD BALANCING ============== 724.372 LDB: ============== END OF LOAD BALANCING =============== 724.372 LDB: =============== DONE WITH MIGRATION ================ 724.373 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 724.71 LDB: Largest compute 820 load 0.039630 is 13.3% of average load 0.298188 LDB: Average compute 0.010211 is 3.4% of average load 0.298188 LDB: TIME 724.712 LOAD: AVG 0.298188 MAX 0.325383 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 724.715 LOAD: AVG 0.298188 MAX 0.325383 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 724.721 LOAD: AVG 0.298188 MAX 0.314416 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 724.724 LDB: =============== DONE WITH MIGRATION ================ 724.725 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 -668.497 -172.638 -218.771 -172.638 307.302 79.3947 -218.771 79.3947 -851.089 GPRESSURE: 85000 -450.02 2.42982 -312.932 -69.2528 292.977 -14.9396 -129.75 -93.2577 -981.566 PRESSAVG: 85000 58.5245 18.3045 2.72129 18.3045 65.8791 37.9156 2.72129 37.9156 -11.3455 GPRESSAVG: 85000 55.5041 17.1779 4.88236 17.6419 63.5833 37.6312 3.65486 38.0961 -12.8825 TIMING: 85000 CPU: 723.487, 0.00840182/step Wall: 723.487, 0.00840182/step, 0.0350076 hours remaining, 3857.292969 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 1930.4425 10314.6103 6854.4312 80.8942 -67698.0452 -700.9580 0.0000 0.0000 21954.5102 -27264.1148 310.3026 -49218.6251 -27058.4684 311.6305 -404.0947 -379.5365 311149.7955 37.6861 35.4017 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 105.531 -260.663 -64.8448 -260.663 45.7357 139.394 -64.8448 139.394 -192.404 GPRESSURE: 85500 45.4426 -202.568 -53.6795 -154.89 221.359 280.524 -119.947 138.394 -246.628 PRESSAVG: 85500 -8.00842 69.8746 38.0722 69.8746 69.3379 54.9575 38.0722 54.9575 -13.4242 GPRESSAVG: 85500 -7.71282 69.3291 38.2491 68.0913 67.6645 55.6357 36.3338 55.2268 -13.2695 TIMING: 85500 CPU: 727.713, 0.00845288/step Wall: 727.713, 0.00845288/step, 0.0340463 hours remaining, 3857.292969 MB of memory in use. ENERGY: 85500 1851.8696 10243.6302 6849.2689 88.5964 -67572.0800 -734.1123 0.0000 0.0000 21949.3135 -27323.5138 310.2291 -49272.8273 -27091.2737 310.1475 -13.7125 6.7247 310274.3335 15.9684 15.5608 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 -444.291 -66.2697 -77.4716 -66.2697 -63.394 -84.7596 -77.4716 -84.7596 206.589 GPRESSURE: 86000 -541.799 143.334 -195.067 -3.00976 81.7177 242.707 -101.876 -100.902 225.083 PRESSAVG: 86000 42.6418 36.8775 25.4243 36.8775 13.8275 -20.473 25.4243 -20.473 -6.57867 GPRESSAVG: 86000 41.0327 36.5032 25.5625 34.4525 18.1917 -20.9691 23.814 -18.2978 -5.76722 TIMING: 86000 CPU: 731.963, 0.00849976/step Wall: 731.963, 0.00849976/step, 0.0330546 hours remaining, 3857.292969 MB of memory in use. ENERGY: 86000 1840.8924 10239.2415 6794.3153 86.9346 -67670.8237 -760.8778 0.0000 0.0000 21768.2862 -27702.0316 307.6705 -49470.3178 -27638.4073 309.4790 -100.3653 -78.3328 311194.9985 16.6302 17.8191 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 -423.436 190.466 109.427 190.466 235.825 -85.6498 109.427 -85.6498 -4.15941 GPRESSURE: 86500 -279.571 148.922 166.223 196.974 111.118 -54.844 59.1192 -10.3914 2.81388 PRESSAVG: 86500 -59.7057 64.2178 -4.50991 64.2178 28.4142 79.5301 -4.50991 79.5301 4.58992 GPRESSAVG: 86500 -59.7202 63.9997 -3.97568 65.5928 27.7527 76.7364 -5.46455 77.0704 5.79124 TIMING: 86500 CPU: 736.186, 0.0084457/step Wall: 736.186, 0.0084457/step, 0.0316714 hours remaining, 3857.292969 MB of memory in use. ENERGY: 86500 1871.8285 10347.5408 6840.4381 89.8245 -67513.3404 -736.5094 0.0000 0.0000 21916.8429 -27183.3749 309.7702 -49100.2179 -26966.5011 309.1917 -63.9237 -55.2130 310965.3012 -8.9005 -8.7254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86500 LDB: ============= START OF LOAD BALANCING ============== 737.944 LDB: ============== END OF LOAD BALANCING =============== 737.944 LDB: =============== DONE WITH MIGRATION ================ 737.945 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 738.283 LDB: Largest compute 2876 load 0.041651 is 14.0% of average load 0.297661 LDB: Average compute 0.010226 is 3.4% of average load 0.297661 LDB: TIME 738.287 LOAD: AVG 0.297661 MAX 0.324603 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 738.288 LOAD: AVG 0.297661 MAX 0.324603 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 738.293 LOAD: AVG 0.297661 MAX 0.313717 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 738.296 LDB: =============== DONE WITH MIGRATION ================ 738.299 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 763.05 -87.4886 76.1679 -87.4886 64.1434 11.8585 76.1679 11.8585 58.7167 GPRESSURE: 87000 690.832 -65.0935 27.8003 -258.762 136.335 -89.4157 36.3699 81.9402 109.75 PRESSAVG: 87000 -96.7814 32.8534 17.276 32.8534 21.2536 95.6293 17.276 95.6293 -0.551456 GPRESSAVG: 87000 -97.3494 32.3142 15.1675 34.5161 21.3582 96.6251 18.368 98.0291 -0.15053 TIMING: 87000 CPU: 740.427, 0.00848242/step Wall: 740.427, 0.00848242/step, 0.0306309 hours remaining, 3857.292969 MB of memory in use. ENERGY: 87000 1850.1099 10352.6599 6860.2657 79.9125 -67991.9206 -523.0317 0.0000 0.0000 22041.1641 -27330.8402 311.5273 -49372.0043 -27101.4924 309.4065 295.3033 312.3060 311125.4078 -25.3598 -25.3806 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 -228.442 53.2596 -320.933 53.2596 6.79402 33.5252 -320.933 33.5252 56.4371 GPRESSURE: 87500 -311.93 141.635 -272.9 -1.1668 192.542 49.3427 -158.017 -147.49 -30.432 PRESSAVG: 87500 -106.569 8.87377 38.4337 8.87377 -66.6291 15.0133 38.4337 15.0133 -4.48765 GPRESSAVG: 87500 -107.709 9.2346 37.8833 12.7135 -65.7491 11.7753 40.2417 15.7019 -4.12998 TIMING: 87500 CPU: 744.632, 0.00841024/step Wall: 744.632, 0.00841023/step, 0.0292022 hours remaining, 3857.292969 MB of memory in use. ENERGY: 87500 1915.0695 10393.2357 6894.5463 80.2782 -67888.1551 -501.1662 0.0000 0.0000 21879.6414 -27226.5502 309.2444 -49106.1916 -27148.4850 310.4109 -55.0701 -49.9401 312069.4174 -59.2285 -59.1959 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 205.241 -12.7643 69.9288 -12.7643 -72.7426 368.857 69.9288 368.857 -280.689 GPRESSURE: 88000 163.976 -91.9909 29.4155 -238.096 7.41318 439.849 -8.09367 456.273 -277.353 PRESSAVG: 88000 5.53133 43.1343 -16.0677 43.1343 -13.4237 -1.13192 -16.0677 -1.13192 -1.47205 GPRESSAVG: 88000 5.23217 43.4123 -14.387 40.8849 -12.171 -1.57619 -17.2764 -2.06625 -0.36164 TIMING: 88000 CPU: 748.858, 0.00845194/step Wall: 748.858, 0.00845194/step, 0.0281731 hours remaining, 3857.292969 MB of memory in use. ENERGY: 88000 1894.1916 10336.2916 6869.7860 91.1930 -67934.6712 -506.9251 0.0000 0.0000 22216.7457 -27033.3883 314.0090 -49250.1341 -26694.8238 309.6595 -49.3970 -35.3213 310921.4796 -3.1215 -2.4335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 LDB: ============= START OF LOAD BALANCING ============== 751.454 LDB: ============== END OF LOAD BALANCING =============== 751.454 LDB: =============== DONE WITH MIGRATION ================ 751.455 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 751.791 LDB: Largest compute 2876 load 0.040947 is 13.8% of average load 0.297780 LDB: Average compute 0.010234 is 3.4% of average load 0.297780 LDB: TIME 751.793 LOAD: AVG 0.29778 MAX 0.322677 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 751.796 LOAD: AVG 0.29778 MAX 0.322677 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 751.8 LOAD: AVG 0.29778 MAX 0.313951 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 751.802 LDB: =============== DONE WITH MIGRATION ================ 751.804 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 88500 WRITING COORDINATES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88500 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 88500 TO 310 KELVIN. PRESSURE: 88500 -350.802 27.6277 40.1759 27.6277 869.313 -284.633 40.1759 -284.633 276.747 GPRESSURE: 88500 -71.4621 68.8157 -15.9655 -36.0564 651.991 -217.175 10.7746 -163.716 283.786 PRESSAVG: 88500 48.5934 3.33071 45.4466 3.33071 150.89 -19.0515 45.4466 -19.0515 13.0841 GPRESSAVG: 88500 47.7071 3.67099 46.01 2.42411 149.969 -19.4535 47.1336 -17.4526 13.838 TIMING: 88500 CPU: 753.07, 0.00842438/step Wall: 753.07, 0.00842438/step, 0.0269112 hours remaining, 3857.292969 MB of memory in use. ENERGY: 88500 1829.4877 10368.7890 6919.9969 96.2532 -67740.7552 -562.6579 0.0000 0.0000 22092.4582 -26996.4281 312.2523 -49088.8863 -26792.3241 311.9324 265.0861 288.1051 309798.0115 70.8557 70.5048 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 -733.992 556.973 -116.24 556.973 -298.5 -5.78572 -116.24 -5.78572 -966.875 GPRESSURE: 89000 -661.355 517.743 -38.3983 541.363 -284.023 150.195 -282.172 42.5998 -1004.87 PRESSAVG: 89000 42.6851 48.5531 -3.75722 48.5531 64.5189 -7.68636 -3.75722 -7.68636 4.56347 GPRESSAVG: 89000 42.4138 49.0349 -4.3868 46.8447 65.4817 -7.0335 -3.21238 -9.59189 4.70239 TIMING: 89000 CPU: 757.304, 0.00846683/step Wall: 757.304, 0.00846683/step, 0.0258709 hours remaining, 3857.292969 MB of memory in use. ENERGY: 89000 1907.3067 10437.8560 6920.3386 85.9114 -67577.4847 -830.4720 0.0000 0.0000 21940.5838 -27115.9602 310.1057 -49056.5440 -27008.0321 312.1724 -666.4556 -650.0837 311317.6754 37.2558 37.5326 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 60.3725 -328.614 -258.773 -328.614 110.39 -198.689 -258.773 -198.689 299.882 GPRESSURE: 89500 -5.27562 -194.546 -233.952 -364.866 266.639 -292.364 -309.821 -233.489 239.647 PRESSAVG: 89500 -67.9528 33.4575 -30.1924 33.4575 26.5729 -36.7982 -30.1924 -36.7982 -6.91306 GPRESSAVG: 89500 -68.4722 35.0373 -30.7236 32.3233 29.2305 -37.5696 -28.9907 -37.1308 -7.03718 TIMING: 89500 CPU: 761.54, 0.00847207/step Wall: 761.54, 0.00847207/step, 0.0247102 hours remaining, 3857.292969 MB of memory in use. ENERGY: 89500 1878.5234 10403.8936 6892.5787 82.8065 -67634.2303 -642.9386 0.0000 0.0000 21843.3411 -27176.0258 308.7313 -49019.3668 -27088.7576 311.5785 156.8816 167.0035 310401.7744 -16.0977 -15.4263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89500 LDB: ============= START OF LOAD BALANCING ============== 764.978 LDB: ============== END OF LOAD BALANCING =============== 764.978 LDB: =============== DONE WITH MIGRATION ================ 764.979 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 765.315 LDB: Largest compute 2950 load 0.040661 is 13.6% of average load 0.298171 LDB: Average compute 0.010206 is 3.4% of average load 0.298171 LDB: TIME 765.318 LOAD: AVG 0.298171 MAX 0.324731 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 765.32 LOAD: AVG 0.298171 MAX 0.324731 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 765.324 LOAD: AVG 0.298171 MAX 0.314265 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 765.326 LDB: =============== DONE WITH MIGRATION ================ 765.328 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 -260.806 -51.1117 -347.947 -51.1117 -273.066 -194.165 -347.947 -194.165 578.876 GPRESSURE: 90000 -209.454 -68.2393 -378.87 143.384 -225.967 -384.85 -266.657 -128.008 652.561 PRESSAVG: 90000 -68.1079 -23.4809 -34.0219 -23.4809 -37.3319 -11.5963 -34.0219 -11.5963 6.13329 GPRESSAVG: 90000 -67.0005 -22.1026 -33.4169 -23.02 -37.8102 -12.9871 -33.7028 -9.81953 4.51901 TIMING: 90000 CPU: 765.77, 0.00846128/step Wall: 765.77, 0.00846128/step, 0.0235036 hours remaining, 3857.292969 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 1850.7586 10295.3390 6875.2347 76.0091 -67820.5895 -469.4408 0.0000 0.0000 22112.9272 -27079.7618 312.5416 -49192.6890 -26826.7969 310.3001 15.0016 72.3800 311096.9509 -33.1022 -33.4306 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 -333.17 -35.1998 -107.715 -35.1998 -91.0129 90.5073 -107.715 90.5073 -811.48 GPRESSURE: 90500 -216.615 -48.9411 -171.542 39.8746 -124.265 -68.8515 -170.424 106.667 -799.693 PRESSAVG: 90500 -23.9328 -35.2005 -67.8936 -35.2005 -39.7933 6.08991 -67.8936 6.08991 -10.8131 GPRESSAVG: 90500 -23.7307 -34.0621 -66.3683 -34.9663 -39.7875 5.9104 -68.8128 5.29537 -10.3071 TIMING: 90500 CPU: 770.003, 0.00846487/step Wall: 770.003, 0.00846487/step, 0.0223378 hours remaining, 3857.292969 MB of memory in use. ENERGY: 90500 1924.5487 10297.7366 6830.4490 85.5086 -67793.9457 -708.2049 0.0000 0.0000 21951.4403 -27412.4674 310.2592 -49363.9077 -27178.4097 309.8266 -411.8876 -380.1910 311804.1130 -24.8464 -24.6084 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 322.487 130.591 183.229 130.591 608.901 227.108 183.229 227.108 803.061 GPRESSURE: 91000 501.748 159.821 250.288 237.563 583.574 224.907 4.44699 272.943 752.206 PRESSAVG: 91000 -15.2882 34.0147 -12.8143 34.0147 11.5601 7.28755 -12.8143 7.28755 -17.9566 GPRESSAVG: 91000 -15.0216 32.7246 -13.1418 35.3962 11.5884 7.39106 -13.6261 11.4815 -18.7664 TIMING: 91000 CPU: 774.22, 0.00843356/step Wall: 774.22, 0.00843356/step, 0.0210839 hours remaining, 3857.292969 MB of memory in use. ENERGY: 91000 1856.9833 10328.5928 6905.0004 87.6187 -68081.9466 -462.2850 0.0000 0.0000 22042.4961 -27323.5404 311.5461 -49366.0365 -27167.8177 309.2083 578.1496 612.5095 310690.6140 -7.2282 -7.3999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 LDB: ============= START OF LOAD BALANCING ============== 778.495 LDB: ============== END OF LOAD BALANCING =============== 778.495 LDB: =============== DONE WITH MIGRATION ================ 778.496 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 778.836 LDB: Largest compute 135 load 0.040540 is 13.5% of average load 0.299298 LDB: Average compute 0.010264 is 3.4% of average load 0.299298 LDB: TIME 778.84 LOAD: AVG 0.299298 MAX 0.329435 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 778.842 LOAD: AVG 0.299298 MAX 0.329435 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 778.846 LOAD: AVG 0.299298 MAX 0.315624 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 778.848 LDB: =============== DONE WITH MIGRATION ================ 778.851 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 31.683 104.959 16.5941 104.959 323.89 218.46 16.5941 218.46 72.6061 GPRESSURE: 91500 1.11394 202.726 90.6056 79.3284 421.275 -25.6732 -122.623 213.246 24.1211 PRESSAVG: 91500 21.4294 27.708 8.01124 27.708 17.4258 1.85972 8.01124 1.85972 -16.447 GPRESSAVG: 91500 20.9372 28.8941 5.58763 25.2514 18.33 2.3694 9.54156 0.66725 -15.9351 TIMING: 91500 CPU: 778.455, 0.00847066/step Wall: 778.455, 0.00847066/step, 0.0200002 hours remaining, 3857.292969 MB of memory in use. ENERGY: 91500 1846.0485 10343.9376 6912.4075 78.5957 -67811.5509 -603.0090 0.0000 0.0000 21897.0912 -27336.4795 309.4910 -49233.5707 -27230.1248 309.8591 142.7264 148.8365 310479.1892 7.4694 7.7774 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 -55.7498 -207.983 -13.2615 -207.983 -25.2974 -84.3158 -13.2615 -84.3158 601.871 GPRESSURE: 92000 51.726 -117.246 51.7372 124.241 34.5021 22.2098 149.699 -50.91 540.498 PRESSAVG: 92000 13.7785 -19.6081 -76.8973 -19.6081 109.601 -28.2606 -76.8973 -28.2606 6.83739 GPRESSAVG: 92000 12.7051 -21.0084 -75.5238 -19.9165 109.426 -28.0877 -78.6781 -28.1852 6.17126 TIMING: 92000 CPU: 782.718, 0.00852575/step Wall: 782.718, 0.00852575/step, 0.0189461 hours remaining, 3857.292969 MB of memory in use. ENERGY: 92000 1885.1762 10306.9692 6870.8640 88.6519 -67643.3206 -793.7026 0.0000 0.0000 21813.5645 -27471.7972 308.3104 -49285.3617 -27332.8995 309.4957 173.6078 208.9087 310351.9850 43.4058 42.7674 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 -9.90006 -263.539 -8.24488 -263.539 217.77 -209.645 -8.24488 -209.645 -338.628 GPRESSURE: 92500 117.5 -118.392 102.586 -287.675 199.941 -153.573 158.962 -251.317 -362.387 PRESSAVG: 92500 31.1388 0.952605 -14.0819 0.952605 44.8063 -17.4627 -14.0819 -17.4627 4.4986 GPRESSAVG: 92500 31.7995 0.87509 -14.7283 0.93958 43.0181 -18.003 -12.686 -16.5697 4.03769 TIMING: 92500 CPU: 786.996, 0.0085565/step Wall: 786.996, 0.0085565/step, 0.017826 hours remaining, 3857.292969 MB of memory in use. ENERGY: 92500 1840.6478 10351.3691 6908.4006 84.0005 -67873.8710 -549.0305 0.0000 0.0000 22068.2261 -27170.2574 311.9098 -49238.4836 -26940.6233 309.2526 -43.5861 -14.9820 310498.3909 26.8146 26.2851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92500 LDB: ============= START OF LOAD BALANCING ============== 792.119 LDB: ============== END OF LOAD BALANCING =============== 792.119 LDB: =============== DONE WITH MIGRATION ================ 792.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 792.457 LDB: Largest compute 2960 load 0.042104 is 14.1% of average load 0.298455 LDB: Average compute 0.010228 is 3.4% of average load 0.298455 LDB: TIME 792.461 LOAD: AVG 0.298455 MAX 0.322914 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 792.463 LOAD: AVG 0.298455 MAX 0.322914 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 792.465 LOAD: AVG 0.298455 MAX 0.314813 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 792.468 LDB: =============== DONE WITH MIGRATION ================ 792.469 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 -131.014 -383.141 419.31 -383.141 -4.90558 -256.631 419.31 -256.631 341.409 GPRESSURE: 93000 -53.0151 -401.182 557.862 -328.773 31.3145 -114.427 145.361 -254.386 330.092 PRESSAVG: 93000 -33.5218 -33.9866 29.2626 -33.9866 59.8164 -16.6022 29.2626 -16.6022 -1.17119 GPRESSAVG: 93000 -34.9368 -34.433 29.4136 -33.7589 59.1767 -17.8596 25.9758 -15.9371 -1.82642 TIMING: 93000 CPU: 791.231, 0.00846985/step Wall: 791.231, 0.00846985/step, 0.0164692 hours remaining, 3857.292969 MB of memory in use. ENERGY: 93000 1864.5364 10324.2703 6818.2998 86.5708 -67597.9755 -673.5864 0.0000 0.0000 22024.6028 -27153.2818 311.2932 -49177.8846 -26877.8376 310.1339 68.4966 102.7971 311016.1595 8.3745 7.4712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 REASSIGNING VELOCITIES AT STEP 93500 TO 310 KELVIN. PRESSURE: 93500 -111.624 -81.5798 149.505 -81.5798 257.15 383.672 149.505 383.672 -267.259 GPRESSURE: 93500 -150.761 -138.512 205.27 -107.285 441.732 316.699 62.4208 245.691 -329.024 PRESSAVG: 93500 15.8975 -28.7318 32.2927 -28.7318 -23.2959 -65.6589 32.2927 -65.6589 5.80361 GPRESSAVG: 93500 14.6947 -27.7885 31.0923 -28.1891 -24.9856 -66.5354 33.2369 -65.4934 6.42553 TIMING: 93500 CPU: 795.418, 0.00837472/step Wall: 795.418, 0.00837472/step, 0.015121 hours remaining, 3857.292969 MB of memory in use. ENERGY: 93500 1846.8782 10308.7768 6848.8888 87.0988 -67667.9301 -656.2931 0.0000 0.0000 21992.1211 -27240.4597 310.8341 -49232.5807 -27034.9136 309.4502 -40.5778 -12.6845 310860.6198 -0.5316 -1.2884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93500 WRITING COORDINATES TO DCD FILE AT STEP 93500 WRITING COORDINATES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93500 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES REASSIGNING VELOCITIES AT STEP 94000 TO 310 KELVIN. PRESSURE: 94000 44.8144 103.128 -110.389 103.128 69.1233 -42.586 -110.389 -42.586 -367.836 GPRESSURE: 94000 32.2425 6.36838 -138.436 290.717 119.278 -56.07 -72.4831 -132.333 -338.534 PRESSAVG: 94000 -25.8449 30.1847 -46.32 30.1847 -2.91009 -84.6055 -46.32 -84.6055 -20.9461 GPRESSAVG: 94000 -26.9769 30.6108 -44.3816 29.6021 -3.81113 -86.4474 -44.9304 -83.7677 -19.3153 TIMING: 94000 CPU: 799.642, 0.0084474/step Wall: 799.642, 0.0084474/step, 0.014079 hours remaining, 3857.292969 MB of memory in use. ENERGY: 94000 1945.0303 10330.0667 6856.5402 84.2981 -67622.8750 -630.1576 0.0000 0.0000 22015.9552 -27021.1422 311.1710 -49037.0974 -26791.2774 309.7647 -84.6326 -62.3380 311593.6884 -16.5670 -16.7011 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 261.652 124.428 -108.323 124.428 42.0675 -12.0899 -108.323 -12.0899 -482.682 GPRESSURE: 94500 119.987 318.112 -76.5443 32.2384 134.635 -10.2092 -259.081 125.66 -341.27 PRESSAVG: 94500 34.4053 3.77794 18.7379 3.77794 120.356 -70.296 18.7379 -70.296 -1.98205 GPRESSAVG: 94500 33.7712 3.95597 18.3948 4.68716 119.751 -69.6436 16.9374 -69.6959 -0.942029 TIMING: 94500 CPU: 803.847, 0.00841071/step Wall: 803.847, 0.00841071/step, 0.0128497 hours remaining, 3857.292969 MB of memory in use. ENERGY: 94500 1893.0786 10408.8107 6835.7513 88.7076 -67493.0283 -679.3489 0.0000 0.0000 21872.9949 -27073.0339 309.1504 -48946.0289 -26969.2668 311.8368 -59.6543 -28.8826 311261.1634 50.9265 50.8600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94500 LDB: ============= START OF LOAD BALANCING ============== 805.605 LDB: ============== END OF LOAD BALANCING =============== 805.605 LDB: =============== DONE WITH MIGRATION ================ 805.607 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 805.945 LDB: Largest compute 2971 load 0.038783 is 13.0% of average load 0.297956 LDB: Average compute 0.010219 is 3.4% of average load 0.297956 LDB: TIME 805.948 LOAD: AVG 0.297956 MAX 0.323631 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 805.951 LOAD: AVG 0.297956 MAX 0.323631 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 805.955 LOAD: AVG 0.297956 MAX 0.314246 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 805.957 LDB: =============== DONE WITH MIGRATION ================ 805.959 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 -121.109 -404.168 -225.227 -404.168 105.215 309.529 -225.227 309.529 -196.937 GPRESSURE: 95000 -117.17 -191.45 -214.775 -320.193 269.381 300.748 -349.198 327.661 -309.153 PRESSAVG: 95000 63.0243 2.57193 10.5616 2.57193 68.5283 65.6559 10.5616 65.6559 -4.55198 GPRESSAVG: 95000 61.0785 2.16326 12.5911 1.75763 69.9662 65.1674 12.4395 63.2725 -4.51133 TIMING: 95000 CPU: 808.076, 0.00845651/step Wall: 808.076, 0.00845651/step, 0.0117452 hours remaining, 3857.292969 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 1838.0405 10349.2924 6884.3432 83.6117 -67937.4188 -486.3042 0.0000 0.0000 21797.8478 -27470.5875 308.0883 -49268.4353 -27338.4138 309.7656 -70.9439 -52.3139 311908.4866 42.3335 42.1778 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 58.693 -365.61 -176.655 -365.61 394.162 125.88 -176.655 125.88 681.326 GPRESSURE: 95500 190.735 -221.283 -84.5179 -433.119 399.472 65.1444 -202.324 83.7313 664.847 PRESSAVG: 95500 125.242 -31.7803 -24.6045 -31.7803 69.4078 -24.3291 -24.6045 -24.3291 -6.571 GPRESSAVG: 95500 125.426 -33.2562 -22.8817 -35.1745 71.609 -23.1612 -24.9282 -21.6723 -8.4269 TIMING: 95500 CPU: 812.279, 0.00840596/step Wall: 812.279, 0.00840596/step, 0.0105075 hours remaining, 3857.292969 MB of memory in use. ENERGY: 95500 1862.3366 10323.9374 6848.7006 78.3917 -67905.3183 -529.4732 0.0000 0.0000 21819.4107 -27502.0144 308.3931 -49321.4251 -27371.1918 309.2453 378.0606 418.3514 310526.7418 62.6929 62.8693 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 -536.557 -15.0623 205.448 -15.0623 80.351 -314.735 205.448 -314.735 126.211 GPRESSURE: 96000 -554.213 12.5067 138.422 -17.0192 103.106 -393.38 151.751 -184.134 175.523 PRESSAVG: 96000 33.3901 -68.1334 1.7801 -68.1334 67.3238 37.8713 1.7801 37.8713 -11.3772 GPRESSAVG: 96000 32.1385 -67.897 1.65224 -65.0494 65.6432 36.601 1.11299 38.7419 -11.9751 TIMING: 96000 CPU: 816.483, 0.00840883/step Wall: 816.483, 0.00840883/step, 0.00934315 hours remaining, 3857.292969 MB of memory in use. ENERGY: 96000 1873.7056 10348.2696 6922.2507 101.8446 -68001.1916 -654.3708 0.0000 0.0000 21988.4095 -27421.0824 310.7817 -49409.4919 -27217.2075 309.1995 -109.9984 -91.8615 310054.0999 29.7789 28.6022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 LDB: ============= START OF LOAD BALANCING ============== 819.081 LDB: ============== END OF LOAD BALANCING =============== 819.082 LDB: =============== DONE WITH MIGRATION ================ 819.083 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 819.426 LDB: Largest compute 952 load 0.038318 is 12.9% of average load 0.297352 LDB: Average compute 0.010233 is 3.4% of average load 0.297352 LDB: TIME 819.428 LOAD: AVG 0.297352 MAX 0.328254 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 819.431 LOAD: AVG 0.297352 MAX 0.328254 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 819.436 LOAD: AVG 0.297352 MAX 0.313644 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 819.439 LDB: =============== DONE WITH MIGRATION ================ 819.441 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 -38.8507 -358.882 -199.225 -358.882 121.045 -123.724 -199.225 -123.724 459.359 GPRESSURE: 96500 138.293 -236.966 -238.995 -340.24 81.8774 -161.994 -68.5958 -123.131 440.016 PRESSAVG: 96500 -15.0791 -5.06879 22.5802 -5.06879 13.2397 -27.1697 22.5802 -27.1697 4.34732 GPRESSAVG: 96500 -16.4052 -3.89532 22.3059 -4.10014 15.7633 -26.5387 22.2462 -29.433 6.95149 TIMING: 96500 CPU: 820.722, 0.00847804/step Wall: 820.722, 0.00847804/step, 0.00824254 hours remaining, 3857.292969 MB of memory in use. ENERGY: 96500 1814.5494 10331.3807 6858.9205 69.2835 -67803.0771 -634.3764 0.0000 0.0000 22098.5428 -27264.7765 312.3383 -49363.3193 -27065.3516 308.5102 180.5177 220.0622 310020.3816 0.8360 2.1032 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 80.7206 158.345 121.955 158.345 139.694 -109.945 121.955 -109.945 614.801 GPRESSURE: 97000 102.949 304.829 127.76 134.273 154.973 -83.4536 172.899 -97.3353 684.748 PRESSAVG: 97000 67.9248 -5.03435 -23.7769 -5.03435 33.4888 3.21718 -23.7769 3.21718 0.0682469 GPRESSAVG: 97000 68.346 -6.85599 -26.3107 -4.18558 31.6022 2.22471 -23.1768 2.64125 0.886436 TIMING: 97000 CPU: 824.946, 0.00844853/step Wall: 824.946, 0.00844853/step, 0.00704044 hours remaining, 3857.292969 MB of memory in use. ENERGY: 97000 1875.6238 10314.8481 6890.6931 71.3513 -67590.4049 -591.9670 0.0000 0.0000 22048.6892 -26981.1665 311.6337 -49029.8556 -26685.0652 310.8575 278.4050 314.2233 310507.6412 33.8273 33.6115 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 -177.52 -310.21 -310.788 -310.21 -245.094 -450.879 -310.788 -450.879 325.014 GPRESSURE: 97500 -49.9737 -246.274 -392.963 -366.697 -275.673 -351.535 -105.555 -540.946 233.189 PRESSAVG: 97500 -79.6463 34.2852 40.2223 34.2852 43.3753 -35.1533 40.2223 -35.1533 0.811917 GPRESSAVG: 97500 -80.7752 33.4161 40.752 33.2487 43.9348 -35.3705 39.6551 -34.5072 0.259016 TIMING: 97500 CPU: 829.176, 0.00845912/step Wall: 829.176, 0.00845912/step, 0.00587439 hours remaining, 3857.292969 MB of memory in use. ENERGY: 97500 1873.3885 10334.9850 6894.0598 78.6099 -67562.1541 -774.7515 0.0000 0.0000 21641.8689 -27513.9935 305.8837 -49155.8624 -27500.9627 309.5941 -32.5332 -30.8194 311326.6453 -11.8197 -12.1938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97500 LDB: ============= START OF LOAD BALANCING ============== 832.624 LDB: ============== END OF LOAD BALANCING =============== 832.624 LDB: =============== DONE WITH MIGRATION ================ 832.625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 832.963 LDB: Largest compute 94 load 0.041713 is 14.0% of average load 0.297833 LDB: Average compute 0.010237 is 3.4% of average load 0.297833 LDB: TIME 832.965 LOAD: AVG 0.297833 MAX 0.321959 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 832.968 LOAD: AVG 0.297833 MAX 0.321959 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 832.971 LOAD: AVG 0.297833 MAX 0.314162 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 832.973 LDB: =============== DONE WITH MIGRATION ================ 832.975 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 366.355 125.678 2.48476 125.678 -539.468 -492.221 2.48476 -492.221 368.064 GPRESSURE: 98000 276.471 265.897 -15.3334 65.7525 -441.677 -455.598 57.5134 -317.554 434.788 PRESSAVG: 98000 -71.5501 6.61838 -74.063 6.61838 -6.02093 21.6907 -74.063 21.6907 5.10323 GPRESSAVG: 98000 -71.2839 9.51481 -72.7405 7.32919 -7.56655 23.7986 -75.3275 19.8338 6.82641 TIMING: 98000 CPU: 833.412, 0.00847243/step Wall: 833.412, 0.00847243/step, 0.00470691 hours remaining, 3857.292969 MB of memory in use. ENERGY: 98000 1876.2607 10356.3983 6953.6648 77.7401 -67838.5564 -616.3710 0.0000 0.0000 21956.2985 -27234.5650 310.3278 -49190.8635 -26987.9998 309.1227 64.9837 89.8606 310538.8254 -24.1559 -24.0080 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 477.808 -50.1562 -582.661 -50.1562 222.022 -15.1225 -582.661 -15.1225 -742.833 GPRESSURE: 98500 435.406 51.8949 -603.573 -50.9136 175.707 -223.195 -617.685 62.9052 -555.403 PRESSAVG: 98500 -73.1386 -47.1352 -19.448 -47.1352 -77.828 57.0546 -19.448 57.0546 10.1279 GPRESSAVG: 98500 -73.8977 -46.3711 -20.8095 -47.9215 -76.5106 55.9443 -16.9661 55.875 8.25484 TIMING: 98500 CPU: 837.63, 0.00843605/step Wall: 837.63, 0.00843605/step, 0.00351502 hours remaining, 3857.292969 MB of memory in use. ENERGY: 98500 1828.7925 10393.8574 6894.2762 77.0228 -67829.2861 -572.3514 0.0000 0.0000 21889.9269 -27317.7617 309.3897 -49207.6886 -27175.7543 310.6169 -14.3345 18.5700 310549.0003 -46.9462 -47.3845 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 -314.455 142.037 -111.523 142.037 199.095 -67.9216 -111.523 -67.9216 485.569 GPRESSURE: 99000 -267.296 263.999 -172.899 108.764 148.929 -38.3078 40.5243 48.363 437.744 PRESSAVG: 99000 -53.6859 -24.6196 -22.0942 -24.6196 -44.9295 23.7294 -22.0942 23.7294 -0.161917 GPRESSAVG: 99000 -51.9678 -23.069 -21.5587 -21.0282 -45.19 25.2384 -22.3656 20.653 -2.24579 TIMING: 99000 CPU: 841.84, 0.00841982/step Wall: 841.84, 0.00841981/step, 0.00233884 hours remaining, 3857.292969 MB of memory in use. ENERGY: 99000 1829.7804 10293.1445 6922.1826 78.1552 -67706.9869 -653.9010 0.0000 0.0000 21926.7158 -27310.9093 309.9097 -49237.6251 -27162.6154 309.9641 123.4031 106.4590 310924.5852 -32.9258 -33.1345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 LDB: ============= START OF LOAD BALANCING ============== 846.117 LDB: ============== END OF LOAD BALANCING =============== 846.118 LDB: =============== DONE WITH MIGRATION ================ 846.119 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 846.455 LDB: Largest compute 1106 load 0.042710 is 14.4% of average load 0.297527 LDB: Average compute 0.010227 is 3.4% of average load 0.297527 LDB: TIME 846.458 LOAD: AVG 0.297527 MAX 0.321705 PROXIES: TOTAL 674 MAXPE 7 MAXPATCH 9 None MEM: 3857.29 MB LDB: TIME 846.46 LOAD: AVG 0.297527 MAX 0.321705 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: TIME 846.464 LOAD: AVG 0.297527 MAX 0.313585 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3857.29 MB LDB: ============== END OF LOAD BALANCING =============== 846.466 LDB: =============== DONE WITH MIGRATION ================ 846.468 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 255.008 -36.1783 171.483 -36.1783 473.858 484.426 171.483 484.426 -208.622 GPRESSURE: 99500 271.225 -190.594 186.892 3.63016 378.173 329.287 49.55 329.25 -148.972 PRESSAVG: 99500 -30.8809 15.4779 18.5877 15.4779 32.9409 38.743 18.5877 38.743 4.43128 GPRESSAVG: 99500 -33.0602 13.117 18.3352 16.8643 33.7919 38.9899 18.4197 38.5123 4.96494 TIMING: 99500 CPU: 846.086, 0.00849125/step Wall: 846.086, 0.00849125/step, 0.00117934 hours remaining, 3857.292969 MB of memory in use. ENERGY: 99500 1823.7300 10342.4344 6909.6530 80.2673 -67617.0872 -691.8351 0.0000 0.0000 22012.9411 -27139.8964 311.1284 -49152.8376 -27012.0566 310.8394 173.4145 166.8086 310779.2057 2.1638 1.8989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99500 REASSIGNING VELOCITIES AT STEP 100000 TO 310 KELVIN. PRESSURE: 100000 -384.534 136.337 -201.7 136.337 30.2909 112.381 -201.7 112.381 674.921 GPRESSURE: 100000 -297.358 215.17 -80.3727 242.323 102.368 80.3633 73.8677 -6.05248 516.406 PRESSAVG: 100000 -64.487 47.7998 36.3766 47.7998 49.4182 -30.1563 36.3766 -30.1563 -21.5198 GPRESSAVG: 100000 -63.9611 49.2257 35.1729 46.6727 49.0292 -27.2839 37.3866 -29.8219 -23.3649 TIMING: 100000 CPU: 850.337, 0.00850304/step Wall: 850.337, 0.00850304/step, 0 hours remaining, 3857.292969 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 1793.8432 10298.7550 6914.0265 89.3329 -67656.1072 -770.0165 0.0000 0.0000 21628.4212 -27701.7450 305.6936 -49330.1662 -27766.0270 309.9796 106.8925 107.1387 311518.6450 -12.1962 -12.7656 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: 852.210815 CPUTime: 852.210815 Memory: 3857.292969 MB End of program Application 7845530 resources: utime ~108705s, stime ~442s, Rss ~46060, inblocks ~111571, outblocks ~944715